HomeMCPWorkbenchSkills
HomeWorkbenchNotificationsMe
llms.txt · MCP GuidePrivacy Policy · Terms of Service · Supportv1.8.0
  1. Home
  2. /Compound

Heptane

HCID 8900
New noteNew reactionRequest quotes
Print preview

Completing data — refresh the page later to see the latest

Basic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

CAS
142-82-5
Standard SMILES
CCCCCCC
InChIKey
IMNFDUFMRHMDMM-UHFFFAOYSA-N
Molecular formula
C7H16
Average molar mass
100.2 g/mol
Monoisotopic mass
100.12520051

Overview

N-heptane is a clear colorless liquids with a petroleum-like odor. Flash point 25 °F. Less dense than water and insoluble in water. Vapors heavier than air.

Names & identifiers

Preferred name
Heptane
IUPAC
heptane
English name
Heptane
Molecular formula
C7H16
Molecular weight
100.2

Names & synonyms

HEPTANEn-Heptane142-82-5HeptanHeptyl hydrideDipropyl methaneGettysolve-CDipropylmethaneSkellysolve CHeptanenEptaninormal-Heptane
Show more names
heptanes1-HEPTANEAliphatic hydrocarbonNORMAL HEPTANEHEPTANE FRACTIONheptane(n-heptane)
DTXSID6024127456148SDMJNSC-62784DTXCID004127CHEBI:43098RefChem:6645205-563-8Pentane, ethyl-

Database identifiers

CAS
142-82-5
PubChem CID
8900
DTXSID
DTXSID6024127
ChEMBL
CHEMBL134658
ChEBI
CHEBI:43098
UNII
456148SDMJ
EC Number
205-563-8
Nikkaji
J2.027C、J3.192.067A

Properties

Computed structural propertiesFilling in

XLogP
4.4
Topological polar surface area
0 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
0
Rotatable bonds
4
Heavy atoms
7
Formal charge
0
Complexity
19.2

Experimental & physicochemical properties

Chemical ClassesFlammable agents - 3rd degree
LipidsFatty Acyls [FA] -> Hydrocarbons [FA11]
SolventsSolvents -> Aliphatics, Saturated (<C12)
CosmeticsSolvent; Hair dyeing
SpringerMaterials PropertiesGibbs energy
PesticidesPesticide -> EPA IRIS
LogP · 4 items

log Kow = 4.66

4.66

4.66

4.48

OdorGasoline-like odor
Density · 6 items

0.6838 at 68 °F (USCG, 1999) - Less dense than water; will float

0.6795 g/cu cm at 25 °C

% in saturated air: 6.3 at 25 °C, 760 mm Hg; density of air saturated with vapor: 1.18 at 25 °C, 760 mm Hg

Density (at 20 °C): 0.68 g/ml

0.68

0.684 @25 °C

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

GHS classification

GHS Classification · 6 items

Danger

H225: Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P271, P273, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P319, P321, P331, P332+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P271, P273, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P319, P321, P331, P332+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Hazard information

Regulatory Information · 6 items

Chemical: Heptane

Regulation (EC) No 178/2002 (amended)

Heptane is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Heptane are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

REACH registered substance: Heptane (EC: 205-563-8)

Heptane: HSNO Approval: HSR001164 Approved with controls

The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)

DOT LabelFlammable Liquid
Fire Hazards · 3 items

FLAMMABLE. Flashback along vapor trail may occur. Vapor may explode if ignited in an enclosed area. (USCG, 1999)

· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.

Highly flammable. Vapour/air mixtures are explosive.

Fire Potential

Chemistry & industry

Pharmacology

Mechanism of Action · 1 item

In the present molecular dynamics simulations /investigators/ study the chemical warfare agent sulfur mustard (bis(2-chloroethyl) sulfide) and the alkane heptane inserted into a dipalmitoylphosphatidylcholine (DPPC) bilayer, a generic model for a biological membrane. /They/ investigate the diffusion, the orientation, the preferred positioning, and the end-to-end distance of the solutes within the membrane as well as the corresponding coupling times. /Investigators/ compare results of equilibrium simulations and simulation at different external forces, which drag the solutes through the membrane. These properties lead to a general comparison of the rotational and translational behaviors of the two solutes during the penetration of the membrane... For heptane the hindrance to penetrate into the membrane is significantly higher than for sulfur mustard. In contrast to heptane molecules, which spend the most of the time penetrating the tail groups, sulfur mustard needs more time to escape the tail group-head group interface of the membrane.

Metabolism/Metabolites · 4 items

Heptane is metabolized to its parent alcohols (mainly 2-heptanol and 3 heptanol, and to a minor extent 1-heptanol and 4- heptanol). The heptanol metabolites are conjugated by glucuronates or sulfates, and subsequently excreted in urine. Heptane is further metabolized at relatively high rates by hydroxylation before being converted to the corresponding keto forms. Diketone metabolic products, believed to be responsible for neurotoxicity, are produced to a lower extent compared to hexane in agreement with the finding that heptane is less neurotoxic. In vitro studies have shown that at least three cytochrome P450 isozymes are involved in the liver metabolism of heptane.

...Female Wistar rats were exposed to 2000 ppm n-heptane inhalation for 12 weeks. Metabolites in urine were identified by gas chromatography-mass spectrometry. Urinary metabolites were quantified following 6-hr n-heptane exposures. n-Heptane metabolites were 1-, 2-, 3-, and 4-heptanols, 2- and 3-heptanones, 2,5- and 2,6-heptanediols, 5-hydroxy-2-heptanone, 6-hydroxy-2-heptanone, 6-hydroxy-3-heptanone, 2,5- and 2,6-heptanediones, and gamma-valerolactone. The amount of urinary metabolites increased greatly after the second exposure day, achieving a steady-state concentration on subsequent exposure days over the 12 weeks of the exposure regimen. These results showed that n-heptane was metabolized mainly by hydroxylation at omega- 1 carbon atom and to a lesser extent at the omega- 2 carbon atom. 2-Heptanol, 6-hydroxy-2-heptanone, and 3-heptanol were the major metabolites and were excreted as sulfates and glucuronides. 2,5-Heptanedione, which is a neurotoxic agent, was the metabolite found in least amounts (2.4 +/- 2 ug/rat) in the urine. No clinical evidence of neurotoxicity was observed after n-heptane exposure.

Related reactions

3,581 records
New reaction record
HRID 2539 reaction equation
HRID 2539As solventuspto-grants-1998_03
HRID 3979 reaction equation
HRID 3979As reactantuspto-grants-1988_02
HRID 5684 reaction equation
HRID 5684As solventuspto-grants-1993_09
HRID 5763 reaction equation
HRID 5763As solventuspto-grants-1993_09
HRID 8513 reaction equation
HRID 8513As solventuspto-grants-2006_08
HRID 8514 reaction equation
HRID 8514As solventuspto-grants-2006_08
HRID 8523 reaction equation
HRID 8523As solventuspto-grants-2006_08
HRID 9121 reaction equation
HRID 9121As solventuspto-grants-2006_08
Page 1 of 448

Compound notes

Loading…

On this pageBasic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
More actions
New noteNew reactionRequest quotes
Color/Form
Colorless liquid
Solubility · 6 items

0.0003 % (NIOSH, 2024)

In water, 3.40 mg/L at 25 °C

Soluble in carbon tetrachloride; very soluble in ethanol; miscible with ethyl ether, acetone, benzene, chloroform, and petroleum ether

0.0034 mg/mL at 25 °C

Solubility in water, mg/l at 25 °C: 2.2 (very poor)

0.0003%

CorrosivityPasses ASTM D 130-30 test

Physicochemical properties

Melting point
91 °C · −91 °C(lit.)
Boiling point
98 °C · 98 °C(lit.)
Density
0.684 g/mL · 0.684 g/mL at 20 °C
vapor density
3.5 · 3.5 (vs air)
vapor pressure
40 mm · 40 mm Hg ( 20 °C)
refractive index
20 · n20/D 1.397
Flash point
30 °F · 30 °F
storage temp.
5 °C · Store at +5°C to +30°C.
solubility
acetone: miscible(lit.)
form
Liquid
pka
14 · >14 (Schwarzenbach et al., 1993)
Specific Gravity
0.684 · 0.684 (20/4℃)
color
10 · ≤10(APHA)
Relative polarity
0.012 · 0.012
Odor
Gasoline.
Odor Threshold
0.67 ppm · 0.67ppm
explosive limit
1 · 1-7%(V)
Evaporation Rate
2.8 · 2.8
Water Solubility
practically insoluble
Thermal Conductivity
0.1222 W/ · 0.1222 W/(m·K) at 25 ℃
Specific Heat Capacity
2.24 J/ · Cp(liquid): 2.24 J/(g·K), at 25℃
λmax
200 nm · λ: 200 nm Amax: ≤1.0λ: 225 nm Amax: ≤0.10λ: 250 nm Amax: ≤0.01λ: 300-400 nm Amax: ≤0.005
Merck
14 · 14,4659
BRN
1730763 · 1730763
Henry's Law Constant
0.901 · 0.901, 1.195, and 1.905(atmm3/mol) at 26.0, 35.8, and 45.0 °C, respectively (dynamic headspace, Hansen et al., 1995)
Dielectric constant
1.9 · 1.9(20℃)
Exposure limits
200 ppm; · ACGIH:TLV-TWA 200 ppm; TLV-STEL 400 ppmOSHA:PEL-TWA 500 ppm (2000 mg/m3)NIOSH:REL-TWA 85 ppm; REL-STEL 440 ppm [15-min]
Stability
Stable. Incompatible with oxidizing agents, chlorine, phosphorus. Highly flammable. Readily forms explosive mixtures with air.
Major Application
microbiology
Cosmetics Ingredients Functions
SOLVENT
InChI
1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3
InChIKey
IMNFDUFMRHMDMM-UHFFFAOYSA-N
SMILES
CCCCCCC
LogP
4.66 · 4.660
Surface tension
21.12 mN/m · 21.12mN/m at 293.15K
CAS DataBase Reference
142 · 142-82-5(CAS DataBase Reference)
Indirect Additives used in Food Contact Substances
HEPTANE
FDA 21 CFR
175.105 · 175.105; 177.1580; 177.1585
EWG's Food Scores
1 · 1-2
FDA UNII
456148 SDMJ · 456148SDMJ
NIST Chemistry Reference
Heptane(142-82-5)
EPA Substance Registry System
Heptane (142-82-5)
Absorption
0.1 at · 0.10 at 225nm0.40 at 210nm1.0 at 197nm
UNSPSC Code
41116107 · 41116107
NACRES
21 · NB.21
Symbol(GHS)
2 · GHS02,GHS07,GHS08,GHS09
Signal word
Danger
Hazard statements
313 · H313-H315+H320-H335-H336-H304-H410-H225
Precautionary statements
501 · P501-P261-P273-P240-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P312-P391-P331-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P301+P310-P304+P340+P312-P403+P233-P403+P235-P405
target organs
Respiratory system
Hazard Codes
F,Xn,N
Risk Statements
11 · 11-38-50/53-65-67
Safety Statements
9 · 9-16-29-33-60-61-62-23
RIDADR
1206 · UN 1206
OEB
A
OEL
85 ppm · TWA: 85 ppm (350 mg/m3), Ceiling: 440 ppm (1800 mg/m3) [15-minute]
WGK Germany
3 · 3
RTECS
7700000 · MI7700000
F
3 · 3-10
Autoignition Temperature
433 °F · 433 °F
TSCA
TSCA listed
HazardClass
3 · 3
PackingGroup
II
HS Code
29011000 · 29011000
Storage Class
3 · 3 - Flammable liquids
Hazard Classifications
1 Aquatic · Aquatic Acute 1Aquatic Chronic 1Asp. Tox. 1Flam. Liq. 2Skin Irrit. 2STOT SE 3
Hazardous Substances Data
142 · 142-82-5(Hazardous Substances Data)
Toxicity
LC (2 hr in air) in mice: 75 mg/l (Lazarew)
IDLA
750 ppm · 750 ppm
REACH Registrations
Active
Limited Quantities
1 L · 1.0 L (0.3 gallon) (liquid)
Excepted Quantities
Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Highly flammable liquid and vapor.
Health Hazards · 2 items

VAPOR: Not irritating to eyes, nose or throat. If inhaled, will cause coughing or difficult breathing. LIQUID: Irritating to skin and eyes. If swallowed, will cause nausea or vomiting. (USCG, 1999)

CAUTION: Petroleum crude oil (UN1267) may contain TOXIC hydrogen sulphide gas.

DOT ID and Guide · 2 items

1206 128

1206 128

Reactive GroupHydrocarbons, Aliphatic Saturated
EC ClassificationSymbol: F, Xn, N; R: 11-38-50/53-65-67; S: (2)-9-16-29-33-60-61-62; Note: C
UN ClassificationUN Hazard Class: 3; UN Pack Group: II
TSCA Requirements · 2 items

Section 8(a) of TSCA requires manufacturers of this chemical substance to report preliminary assessment information concerned with production, exposure, and use to EPA as cited in the preamble in 51 FR 41329. Effective date: 1/26/94; Reporting date: 3/28/94.

Pursuant to section 8(d) of TSCA, EPA promulgated a model Health and Safety Data Reporting Rule. The section 8(d) model rule requires manufacturers, importers, and processors of listed chemical substances and mixtures to submit to EPA copies and lists of unpublished health and safety studies. Heptane is included on this list. Effective date: 1/26/94; Sunset date: 6/30/98.

Reactivity AlertsHighly Flammable
OSHA Standards · 2 items

Permissible Exposure Limit: Table Z-1 8-hr Time Weighted Avg: 500 ppm (2000 mg/cu m).

Vacated 1989 OSHA PEL TWA 400 ppm (1600 mg/cu m); STEL 500 ppm (2000 mg/cu m) is still enforced in some states.

Safety & protection

Fire Fighting · 2 items

Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:

Use alcohol-resistant foam, dry powder, carbon dioxide, water spray. In case of fire: keep drums, etc., cool by spraying with water.

First Aid Measures · 4 items

Fresh air, rest. Refer for medical attention.

Rinse and then wash skin with water and soap. Refer for medical attention if skin irritation occurs.

First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.

Rinse mouth. Give nothing to drink. Do NOT induce vomiting. Refer immediately for medical attention.

Accidental Release Measures · 2 items

· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.

· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.

First Aid · 3 items

Excerpt from NIOSH Pocket Guide for n-Heptane:

General First Aid:

(General first aid procedures)

Safe StorageFireproof. Separated from strong oxidants. Store in an area without drain or sewer access. Provision to contain effluent from fire extinguishing.
Firefighting HazardsThe vapor is heavier than air and may travel along the ground; distant ignition possible. As a result of flow, agitation, etc., electrostatic charges can be generated.
Exposure Control and Personal Protection · 2 items

· Wear positive pressure self-contained breathing apparatus (SCBA).

500.0 [ppm]

Fire Fighting Procedures · 2 items

For small (incipient) fires, use media such as "alcohol" foam, dry chemical, or carbon dioxide. For large fires, apply water from as far as possible. Use very larg quantities (flooding) of water applied as a mist or spray; solid streams of water may be ineffective. Cool all affected containers with flooding quantities of water.

In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion. Use water spray to cool unopened containers.

Storage ConditionsFireproof. Separated from strong oxidants. Store in an area without drain or sewer access.
Cleanup Methods · 1 item

Collect leaking liquid in sealable containers... Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations. Do NOT wash away into sewer. Personal protection: filter respirator for organic gases and vapors adapted to the airborne concentration of the substance.

Nonfire Spill ResponseExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Disposal Methods · 3 items

SRP: Wastewater from contaminant suppression, cleaning of protective clothing/equipment, or contaminated sites should be contained and evaluated for subject chemical or decomposition product concentrations. Concentrations shall be lower than applicable environmental discharge or disposal criteria. Alternatively, pretreatment and/or discharge to a permitted wastewater treatment facility is acceptable only after review by the governing authority and assurance that "pass through" violations will not occur. Due consideration shall be given to remediation worker exposure (inhalation, dermal and ingestion) as well as fate during treatment, transfer and disposal. If it is not practicable to manage the chemical in this fashion, it must be evaluated in accordance with EPA 40 CFR Part 261, specifically Subpart B, in order to determine the appropriate local, state and federal requirements for disposal.

Burn in a chemical incinerator equipped with an afterburner and scrubber but exert extra care in igniting as this material is highly flammable. Offer surplus and non-recyclable solutions to a licensed disposal company. Contact a licensed professional waste disposal service to dispose of this material.

The following wastewater treatment technologies have been investigated for heptane: Biological treatment.

Toxicology

Body Burden · 1 item

n-Heptane was detected in 7 of 12 samples of mothers breast milk from the cities of Bayonne, NJ; Jersey City, NJ; Bridgeville, PA; and Baton Rouge, LA(1). n-Heptane has also been detected in mother's milk collected from Pittsburgh, PA(2). The concentrations of n-heptane in the samples from these studies were not reported(SRC).

TreatmentTreatment is mainly symptomatic and supportive. Gastric lavage, emesis, and the administration of activated charcoal should be avoided, as vomiting increases the risk of aspiration. (A600)
Target OrgansSkin, respiratory system, central nervous system
Health EffectsPetroleum distillates are aspiration hazards and may cause pulmonary damage, central nervous system depression, and cardiac effects such as cardiac arrhythmias. They may also affect the blood, immune system, liver, and kidney. (A600, L1297)
Ecotoxicity Values · 5 items

LC50; Species: Chaetogammarus marinus /amphipod/; Concentration: 0.2 mg/L for 96 hr /Conditions of bioassay not specified in source examined/

LC50; Species: Mysidopsis bahia (Opossum shrimp); Concentration: 0.1 mg/L for 96 hr /Conditions of bioassay not specified in source examined/

LC50; Species: Carassius auratus (Goldfish); Concentration: 4 mg/L for 24 hr /Conditions of bioassay not specified in source examined/

LC50; Species: Leuciscus idus melanotus (Golden orfe); Concentration: 2940 mg/L for 48 hr /Conditions of bioassay not specified in source examined/ /formulated product/

For more Ecotoxicity Values (Complete) data for n-Heptane (9 total), please visit the HSDB record page.

Environmental Fate · 3 items

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 240(SRC), determined from a structure estimation method(2), indicates that n-heptane is expected to have moderate mobility in soil(SRC). Volatilization of n-heptane from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 1.8 atm-cu m/mole(SRC), based upon its vapor pressure, 46 mm Hg(3), and water solubility, 3.4 mg/L(4). n-Heptane is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 46 mm Hg at 25 °C(3). A 101% of theoretical BOD using activated sludge in the Japanese MITI test(5) suggests that biodegradation is an important environmental fate process in soil(SRC).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 240(SRC), determined from a structure estimation method(2), indicates that n-heptane is expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon an estimated Henry's Law constant of 1.8 atm-cu m/mole(SRC), derived from its vapor pressure, 46 mm Hg(4), and water solubility, 3.4 mg/L(5). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 2.9 hours and 4.0 days, respectively(SRC). According to a classification scheme(6), an estimated BCF of 550(SRC), from its log Kow of 4.66(7) and a regression-derived equation(8), suggests the potential for bioconcentration in aquatic organisms is high(SRC). A 101% of theoretical BOD using activated sludge in the Japanese MITI test(9) suggests that biodegradation is an important environmental fate process in water.

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), n-heptane, which has a vapor pressure of 46 mm Hg at 25 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase n-heptane is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 2.2 days(SRC), calculated from its rate constant of 7.15X10-12 cu cm/molecule-sec at 25 °C(3). n-Heptane does not contain chromophores that absorb at wavelengths >290 nm(4) and, therefore, is not expected to be susceptible to direct photolysis by sunlight(SRC).

Food Survey Values · 1 item

The concentration of n-heptane measured in the volatile components of duck meat, duck fat, cantonese style roasted duck, and cantonese style roasted duck gravy were 1.34, 3.47, 17.29, and 6.51 ppb on a wet basis, respectively(1). n-Heptane was identified (unspecified concentrations) in both the noncondensable volatile fraction and in the condensable lipid fraction headspace of raw beef(2). n-Heptane has been detected in dry-cured hams at different stages of the manufacturing process; however, the concentrations were not specified(3). n-Heptane was identified as a volatile component of fried bacon(4), roasted filberts(5) and nectarines(6). n-Heptane has been detected (unspecified concentrations) in boiled Chinese Chestnuts(7). n-Heptane has been identified in headspace samples of heated peanut oil(8). n-Heptane has been detected in the headspace of floured chickpea seed(9).

Adverse Effects · 2 items

Neurotoxin - Acute solvent syndrome

Compound with “poor evidence” of ototoxicity (it is a questionably ototoxic substance).

Exposure Routes · 3 items

The substance can be absorbed into the body by inhalation of its vapour and by ingestion.

inhalation, ingestion, skin and/or eye contact

Oral (T29) ; inhalation (T29) ; dermal (T29)

Milk Concentrations · 1 item

n-Heptane was detected in 7 of 12 samples of mothers breast milk from the cities of Bayonne, NJ; Jersey City, NJ; Bridgeville, PA; and Baton Rouge, LA(1). n-Heptane has also been detected in mother's milk collected from Pittsburgh, PA(2). The concentrations of n-heptane in the samples from these studies were not reported.

Toxicity SummaryPetroleum distillates are central nervous system depressants and cause pulmonary damage. (A600)
Ecotoxicity Excerpts/AQUATIC SPECIES/ Young Coho salmon /Oncorhynchus kisutch/: no significant mortalities when applied in amounts up to 100 ppm, after 96 hr in artificial sea water at 8 °C

Regulatory information

TSCA Requirements · 2 items

Section 8(a) of TSCA requires manufacturers of this chemical substance to report preliminary assessment information concerned with production, exposure, and use to EPA as cited in the preamble in 51 FR 41329. Effective date: 1/26/94; Reporting date: 3/28/94.

Pursuant to section 8(d) of TSCA, EPA promulgated a model Health and Safety Data Reporting Rule. The section 8(d) model rule requires manufacturers, importers, and processors of listed chemical substances and mixtures to submit to EPA copies and lists of unpublished health and safety studies. Heptane is included on this list. Effective date: 1/26/94; Sunset date: 6/30/98.

Safety data

F
3-10
OEB
A
OEL
TWA: 85 ppm (350 mg/m3), Ceiling: 440 ppm (1800 mg/m3) [15-minute]
wgk
3
IDLA
750 ppm
tsca
TSCA listed
rtecs
MI7700000
ridadr
UN 1206
hs_code
29011000
Toxicity
LC (2 hr in air) in mice: 75 mg/l (Lazarew)
risk_code
11-38-50/53-65-67
Signal word
Danger
Symbol(GHS)
GHS02,GHS07,GHS08,GHS09
hazard_code
F,Xn,N
safety_code
9-16-29-33-60-61-62-23
hazard_class
3
Storage Class
3 - Flammable liquids
packing_group
II
target organs
Respiratory system
Hazard statements
H313-H315+H320-H335-H336-H304-H410-H225
Limited Quantities
1.0 L (0.3 gallon) (liquid)
Excepted Quantities
Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
REACH Registrations
Active
Hazard Classifications
Aquatic Acute 1Aquatic Chronic 1Asp. Tox. 1Flam. Liq. 2Skin Irrit. 2STOT SE 3
Autoignition Temperature
433 °F
Precautionary statements
P501-P261-P273-P240-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P312-P391-P331-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P301+P310-P304+P340+P312-P403+P233-P403+P235-P405
Hazardous Substances Data
142-82-5(Hazardous Substances Data)

Cytochrome P450 is a unique enzyme that produces n-heptane metabolites of different oxidation states. Metabolism of n-heptane was investigated with rat liver microsomes and a reconstituted rat liver system. Ethanol, n-propanol, and n-butanol molecules interacted with the n-heptane molecule and resulted in cytochrome P450 spectral changes as well as alterations in the n-heptane metabolic profile. The observed modifications in the biotransformation of n-heptane indicated that there are three distinct pathways for oxidation of n-heptane to heptanols, heptanones, and one-side oxygen-oriented heptanediones.

Volatile hydrocarbons are absorbed mainly through the lungs, and may also enter the body after ingestion via aspiration. (A600)

Absorption, Distribution and Excretion · 2 items

Studies in rats suggest that heptane enters the organism mainly by inhalation, and to a minor degree by dermal absorption.

...Percutaneous absorption and dermal toxicity of three components of JP-8 (i.e., xylene, heptane, and hexadecane) /were determined/ in vivo in weanling pigs. In vivo percutaneous absorption results suggest a greater absorption of hexadecane (0.43%) than xylene (0.17%) or heptane (0.14%) of the applied dose after 30 min exposure. Transepidermal water loss (TEWL) provides a robust method for assessing damage to the stratum corneum. Heptane showed greater increase in TEWL than the other two chemicals. No significant (p<0.05) increase in temperature was observed at the chemically treated site than the control site. Heptane showed greater TEWL values and erythema score than other two chemicals (xylene and hexadecane).

Cellular LocationsMembrane

Uses & manufacturing

Uses · 5 items

Standard for octane-rating determinations (pure normal heptane has zero octane number) anesthetic, solvent, organic synthesis, preparation of laboratory reagents. [HSDB]

Standard for octane-rating determinations (pure normal heptane has zero octane number) anesthetic, solvent, organic synthesis, preparation of laboratory reagents.

As standard in testing knock of gasoline engines.

Research chemical

Heptanes may be found in gasoline and are widely used as solvents. They are also sold as fuel for outdoor stoves. (L1289)

U.S. Production · 6 items

2023: 400,000,000 - <550,000,000 lb

(1986) >100 million - 500 million pounds

(1990) >100 million - 500 million pounds

(1994) >100 million - 500 million pounds

(1998) >100 million - 500 million pounds

For more U.S. Production (Complete) data for n-Heptane (10 total), please visit the HSDB record page.

Consumer UsesNot Known or Reasonably Ascertainable
Industry UsesFuel
Methods of Manufacturing · 3 items

Fractional distillation of petroleum, purified by rectification.

n-Alkanes having more than six carbon atoms are not isolated individually but as mixtures of several homologues. Suitable sources are the appropriate petroleum distillate fractions, from which the n-paraffins can be isolated in high isomeric purity (greater than or equal to 95% linearity) by selective separation (eg, molecular sieve separation or urea extractive crystallization). /Higher n-Alkanes/

Hydrogenation of 1-heptene

Formulations/PreparationsGrade: Commercial, 99%, spectro, ASTM reference fuel, research, 99.92 mole %.
Household ProductsInformation on 174 consumer products that contain Heptane in the following categories is provided:
Use Classification · 2 items

Food Additives -> EXTRACTION_SOLVENT -> JECFA Functional Classes

Cosmetics -> Solvent; Hair dyeing

General Manufacturing Information · 2 items

Petrochemical Manufacturing

Heptane: ACTIVE

Applications · 3 items

UsesAs standard in testing knock of gasoline engines.

Usesheptane is a solvent and viscosity-decreasing agent.

General DescriptionN-heptane is a clear colorless liquids with a petroleum-like odor. Flash point 25 °F. Less dense than water and insoluble in water. Vapors heavier than air.

Upstream & downstream products

Upstream raw materials

CIS-1,3-DIMETHYLCYCLOPENTANE3-ETHYLPENTANEAlkanes C6-C19 KitMethylcyclohexanePumping oil

Downstream products

4-bromo-1-(bromomethyl)-2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile2-(4-chlorophenyl)-1-methyl-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile8-Aminoisoquinoline3-ISOPROPOXYPHENYLBORONIC ACID6-FLUORO-1H-PYRAZOLO[3,4-B]PYRIDINE-3-CARBONITRILEtitanium trichloride/aluminum dialkyl chloride5-Nitro-2-pyrimidinol sodium salt ,97%2,4,6-TRICHLOROPYRIMIDIN-5-AMINE6-FLUORO-1H-PYRAZOLO[3,4-B]PYRIDINE-3-CARBOXYLIC ACIDTetrahydro-4H-pyran-4-oneZiegler catalyst、Phillips catalystMethyl 2,4-dichloropyrimidine-6-carboxylateFenpropathrin2-Chloro-5-fluoropyridine5-Amino-2-chloropyrimidinePhenylsulfenylchlorideTrifluoromethanesulfonic acid tert-butyldimethylsilyl ester(2-METHOXY-1-METHYL-ETHYL)-HYDRAZINEN-(2-Amino-4,6-dichloro-5-pyrimidinyl)formamide4'-FORMYLBENZO-15-CROWN 5-ETHER1-Nonanol2-(4-CHLOROPHENYL)-4-BROMO-1-METHYL-5-(TRIFLUOROMETHYL)-1H-PYRROLE-3-CARBONITRILE2-(AMINOMETHYL)CYCLOPROPANECARBOXYLIC ACIDFenvalerate2-Chloro-5-nitropyrimidine1-Methyl-1H-imidazole-2-carboxylic acidEthacrynic acid4,6-Dimethylpyrimidine-5-carboxylic acid2-CHLORO-5-FLUOROISONICOTINIC ACIDTetrabenzyl pyrophosphate4,6-Diamino-2-pyrimidinol2,4,6-TRICHLORO-5-NITROPYRIMIDINE
Additional notes · 2 items

DefinitionA colorless liquid alkane obtained from petroleum refining. It is used as a solvent.

DefinitionHeptane is a straight-chain alkane with seven carbon atoms. It has been found in Jeffrey pine (Pinus jeffreyi). It has a role as a non-polar solvent and a plant metabolite. It is a volatile organic compound and an alkane. In standardizing octanenumbers, heptane is given a valuezero.