Heptane

N-HEPTANE · heptanes · Heptan · 1-HEPTANE · Aliphatic hydrocarbon · NORMAL HEPTANE · HEPTANE FRACTION · Gettysolve-C

Identifiers & Physical Properties

CAS No.	142-82-5
Molecular formula	C7H16
Average molar mass	100.2 g/mol
Monoisotopic mass	100.12520051 g/mol
SMILES	CCCCCCC
InChIKey	IMNFDUFMRHMDMM-UHFFFAOYSA-N
PubChem CID	8900
ChEMBL	CHEMBL134658
ChEBI	CHEBI:43098
EC No.	205-563-8
DTXSID	DTXSID6024127

Chemical & Physical Properties

XLogP	4.4
Topological polar surface area	0
Hydrogen bond donors	0
Hydrogen bond acceptors	0
Rotatable bonds	4
Heavy atoms	7
Formal charge	0
Complexity	19.2
Chemical classes	Flammable agents - 3rd degree
Lipids	Fatty Acyls [FA] -> Hydrocarbons [FA11]
Solvents	Solvents -> Aliphatics, Saturated (<C12)
Cosmetics	SolventHair dyeing
SpringerMaterials Properties	Gibbs energy
Pesticides	Pesticide -> EPA IRIS
LogP (partition coefficient)	log Kow = 4.664.48
Odor	Gasoline-like odorGasoline.
Density	0.6838 at 68 °F (USCG, 1999) - Less dense than waterwill float0.6795 g/cu cm at 25 °C% in saturated air: 6.3 at 25 °C, 760 mm Hgdensity of air saturated with vapor: 1.18 at 25 °C, 760 mm HgDensity (at 20 °C): 0.68 g/ml0.684 @25 °C0.684 g/mL at 20 °C
Color/Form	Colorless liquid
Solubility	0.0003 % (NIOSH, 2024)In water, 3.40 mg/L at 25 °CSoluble in carbon tetrachloridevery soluble in ethanolmiscible with ethyl ether, acetone, benzene, chloroform, and petroleum ether0.0034 mg/mL at 25 °CSolubility in water, mg/l at 25 °C: 2.2 (very poor)0.0003%acetone: miscible(lit.)practically insoluble
Corrosivity	Passes ASTM D 130-30 test
Melting point	−91 °C(lit.)
Boiling point	98 °C(lit.)
Vapor density	3.5 (vs air)
Vapor pressure	40 mm Hg ( 20 °C)
Refractive index	n20/D 1.397
Flash point	30 °F
Storage conditions	Store at +5°C to +30°C.
Physical state	Liquid
pKa (acidity coefficient)	>14 (Schwarzenbach et al., 1993)
Specific gravity	0.684 (20/4℃)
Color	≤10(APHA)
Relative polarity	0.012
Odor threshold	0.67ppm
Explosive limits	1-7%(V)
Evaporation Rate	2.8
Thermal conductivity	0.1222 W/(m·K) at 25 ℃
Specific heat capacity	Cp(liquid): 2.24 J/(g·K), at 25℃
λmax	λ: 200 nm Amax: ≤1.0λ: 225 nm Amax: ≤0.10λ: 250 nm Amax: ≤0.01λ: 300-400 nm Amax: ≤0.005
Merck	14,4659
BRN	1730763
Henry's law constant	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(20℃)
Exposure limits	ACGIH:TLV-TWA 200 ppmTLV-STEL 400 ppmOSHA:PEL-TWA 500 ppm (2000 mg/m3)NIOSH:REL-TWA 85 ppmREL-STEL 440 ppm [15-min]
Stability	Stable. Incompatible with oxidizing agents, chlorine, phosphorus. Highly flammable. Readily forms explosive mixtures with air.
Major applications	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 (partition coefficient)	4.660
Surface tension	21.12mN/m at 293.15K
CAS DataBase Reference	142-82-5(CAS DataBase Reference)
Indirect Additives used in Food Contact Substances	HEPTANE
FDA 21 CFR	175.105177.1580177.1585
EWG's Food Scores	1-2
FDA UNII	456148SDMJ
NIST Chemistry Reference	Heptane(142-82-5)
EPA Substance Registry System	Heptane (142-82-5)
Absorption	0.10 at 225nm0.40 at 210nm1.0 at 197nm
UNSPSC Code	41116107
NACRES	NB.21
GHS pictogram	GHS02,GHS07,GHS08,GHS09
Signal word	Danger
GHS hazard statements	H313-H315+H320-H335-H336-H304-H410-H225
GHS 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
Target organs	Respiratory system
Hazard symbols	F,Xn,N
Risk statements (R)	11-38-50/53-65-67
Safety statements (S)	9-16-29-33-60-61-62-23
UN transport number	UN 1206
Occupational exposure band (OEB)	A
Occupational exposure limit (OEL)	TWA: 85 ppm (350 mg/m3), Ceiling: 440 ppm (1800 mg/m3) [15-minute]
Water hazard class (WGK)	3
RTECS number	MI7700000
F	3-10
Autoignition temperature	433 °F
TSCA inventory status	TSCA listed
Hazard class	3Aquatic Acute 1Aquatic Chronic 1Asp. Tox. 1Flam. Liq. 2Skin Irrit. 2STOT SE 3
Packing group	II
Customs code	29011000
Storage class	3 - Flammable liquids
Hazardous substances data	142-82-5(Hazardous Substances Data)
Toxicity	LC (2 hr in air) in mice: 75 mg/l (Lazarew)
Immediately dangerous to life or health concentration	750 ppm
REACH registrations	Active
Limited quantities	1.0 L (0.3 gallon) (liquid)
Excepted quantities	Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & Regulations

GHS classification	DangerH225: 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)H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
Regulatory information	Chemical: HeptaneRegulation (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)Status: Active Update: 09-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/14228Heptane: HSNO Approval: HSR001164 Approved with controlsThe 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 label	Flammable Liquid
Fire hazards	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	Highly flammable liquid and vapor.
Health hazards	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	1206 128
Reactive group	Hydrocarbons, Aliphatic Saturated
EC classification	Symbol: F, Xn, NR: 11-38-50/53-65-67S: (2)-9-16-29-33-60-61-62Note: C
UN classification	UN Hazard Class: 3UN Pack Group: II
TSCA requirements	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: 1/26/94Reporting 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: 1/26/94Sunset date: 6/30/98.
Reactivity Alerts	Highly Flammable
OSHA Standards	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.
Fire fighting	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	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	· 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	Excerpt from NIOSH Pocket Guide for n-Heptane:General First Aid:(General first aid procedures)
Safe storage	Fireproof. Separated from strong oxidants. Store in an area without drain or sewer access. Provision to contain effluent from fire extinguishing.
Firefighting Hazards	The vapor is heavier than air and may travel along the grounddistant ignition possible. As a result of flow, agitation, etc., electrostatic charges can be generated.
Exposure control and personal protection	· Wear positive pressure self-contained breathing apparatus (SCBA).500.0 [ppm]
Fire fighting procedures	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 spraysolid 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 conditions	Fireproof. Separated from strong oxidants. Store in an area without drain or sewer access.
Cleanup methods	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 response	Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Disposal methods	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.
Body burden	n-Heptane was detected in 7 of 12 samples of mothers breast milk from the cities of Bayonne, NJJersey City, NJBridgeville, PAand 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).
Treatment	Treatment 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 organs	Skin, respiratory system, central nervous systemRespiratory system
Health effects	Petroleum 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	LC50Species: Chaetogammarus marinus /amphipod/Concentration: 0.2 mg/L for 96 hr /Conditions of bioassay not specified in source examined/Species: Mysidopsis bahia (Opossum shrimp)Concentration: 0.1 mg/L for 96 hr /Conditions of bioassay not specified in source examined/Species: Carassius auratus (Goldfish)Concentration: 4 mg/L for 24 hr /Conditions of bioassay not specified in source examined/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	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	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 processhowever, 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	Neurotoxin - Acute solvent syndromeCompound with “poor evidence” of ototoxicity (it is a questionably ototoxic substance).
Exposure routes	The substance can be absorbed into the body by inhalation of its vapour and by ingestion.inhalation, ingestion, skin and/or eye contactOral (T29)inhalation (T29)dermal (T29)
Milk Concentrations	n-Heptane was detected in 7 of 12 samples of mothers breast milk from the cities of Bayonne, NJJersey City, NJBridgeville, PAand 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 summary	Petroleum 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
F	3-10
Occupational exposure band (OEB)	A
Occupational exposure limit (OEL)	TWA: 85 ppm (350 mg/m3), Ceiling: 440 ppm (1800 mg/m3) [15-minute]
Water hazard class (WGK)	3
Immediately dangerous to life or health concentration	750 ppm
TSCA inventory status	TSCA listed
RTECS number	MI7700000
UN transport number	UN 1206
Customs code	29011000
Toxicity	LC (2 hr in air) in mice: 75 mg/l (Lazarew)
Risk statements (R)	11-38-50/53-65-67
Signal word	Danger
GHS pictogram	GHS02,GHS07,GHS08,GHS09
Hazard symbols	F,Xn,N
Safety statements (S)	9-16-29-33-60-61-62-23
Hazard class	3Aquatic Acute 1Aquatic Chronic 1Asp. Tox. 1Flam. Liq. 2Skin Irrit. 2STOT SE 3
Storage class	3 - Flammable liquids
Packing group	II
GHS 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
Autoignition temperature	433 °F
GHS 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)

Applications & Uses

Uses

As standard in testing knock of gasoline engines.

Uses

heptane is a solvent and viscosity-decreasing agent.

General Description

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.