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4-Methylheptane

HCID 11512
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Basic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
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Basic information

CAS
589-53-7
Standard SMILES
CCCC(C)CCC
InChIKey
CHBAWFGIXDBEBT-UHFFFAOYSA-N
Molecular formula
C8H18
Average molar mass
114.23 g/mol
Monoisotopic mass
114.14085057

Overview

4-methylheptane is a branched C8 alkane, comprising heptane with a methyl group attached at C-4. It has been found in Amaranth seeds. It has a role as a plant metabolite.

Names & identifiers

Preferred name
4-Methylheptane
IUPAC
4-methylheptane
English name
4-Methylheptane
Molecular formula
C8H18
Molecular weight
114.23

Names & synonyms

4-METHYLHEPTANE589-53-7Heptane, 4-methyl-4-methyl-heptaneMFCD00009409N6BX267ALBNSC-73953EINECS 209-650-1NSC 739534-Methylheptane, 99%UNII-N6BX267ALBSCHEMBL42248
Show more names
Methylheptane, 4-4-Methylheptane>4-METHYLHEPTANE 99%Methyl dipropyl methanePIANO Isoparaffins Mixture 904-Methylheptane in cyclohexane
SCHEMBL43423SCHEMBL56450SCHEMBL56451SCHEMBL57057SCHEMBL83007SCHEMBL84321(n-C3H7)2CHCH3SCHEMBL221838

Database identifiers

CAS
589-53-7
PubChem CID
11512
DTXSID
DTXSID6060428
ChEBI
CHEBI:67193
UNII
N6BX267ALB
EC Number
209-650-1
Nikkaji
J43.432I

Properties

Computed structural properties

XLogP
4.3
Topological polar surface area
0 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
0
Rotatable bonds
4
Heavy atoms
8
Formal charge
0
Complexity
33.3

Experimental & physicochemical properties

LipidsFatty Acyls [FA] -> Hydrocarbons [FA11]
SolventsSolvents -> Aliphatics, Saturated (<C12)
SpringerMaterials PropertiesBoiling point
Density0.7046 @ 20°C
Boiling Point117.7 °C @760 [mm Hg]
Melting Point-121 °C
Vapor Pressure20.5 [mmHg]
Physical DescriptionClear colorless liquid; [Sigma-Aldrich MSDS]

Physicochemical properties

Melting point
121 °C · −121 °C(lit.)
Boiling point
117 · 117-118 °C(lit.)
Density
0.705 g/mL · 0.705 g/mL at 25 °C(lit.)

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 Information4-Methylheptane: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant; Inhalation may cause drowsiness and dizziness; An aspiration hazard by ingestion (may cause lung damage); [Sigma-Aldrich MSDS]
Hazard Classes and Categories · 3 items

Flam. Liq. 2 (100%)

Flammable liquid - category 2

Flam. Liq. 2

Safety & protection

Protective Action Criteria (PAC) · 3 items

200 [ppm]

2200 [ppm]

13000 [ppm]

Toxicology

Chemistry & industry

Pharmacology

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

Uses & manufacturing

UsesOctanes may be found in gasoline. (L1296)
Applications · 2 items

Uses4-Methylheptane was used as a reference substance to identify the volatile organic compounds (VOCs) in the headspace of cultures containing different MAP strains, using solid phase micro extraction and gas chromatography/mass spectrometry (SPME-GC-MS).

UsesOrganic synthesis.

Upstream & downstream products

Downstream products

2,4-Dimethylpentane2-Methylheptane

Additional notes

DefinitionChEBI: A branched C8 alkane, comprising heptane with a methyl group attached at C-4. It has been found in Amaranth seeds.

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Compound notes

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On this pageBasic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
vapor pressure
0.77 psi · 0.77 psi ( 37.7 °C)
refractive index
20 · n20/D 1.398(lit.)
Flash point
44 °F · 44 °F
solubility
Chloroform (Sparingly), Methanol (Slightly)
form
clear liquid
color
Colorless to Almost colorless
Odor Threshold
0.36 ppm · 0.36ppm
Specific Heat Capacity
2.2 J/ · Cp(liquid): 2.2 J/(g·K), at 25℃
BRN
1696874 · 1696874
Henry's Law Constant
2.7 · 2.7×10-6 mol/(m3Pa) at 25℃, Brockbank (2013)
Stability
Volatile
InChI
1S/C8H18/c1-4-6-8(3)7-5-2/h8H,4-7H2,1-3H3
InChIKey
CHBAWFGIXDBEBT-UHFFFAOYSA-N
SMILES
CCCC(C)CCC
LogP
4.627 · 4.627 (est)
CAS DataBase Reference
589 · 589-53-7(CAS DataBase Reference)
FDA UNII
6 BX267ALB · N6BX267ALB
EPA Substance Registry System
4 · 4-Methylheptane (589-53-7)
UNSPSC Code
12352100 · 12352100
NACRES
22 · NA.22
Symbol(GHS)
2 · GHS02,GHS07,GHS08,GHS09
Signal word
Danger
Hazard statements
315 · H315-H336-H304-H410-H225
Precautionary statements
501 · P501-P261-P273-P240-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P391-P331-P362+P364-P303+P361+P353-P332+P313-P301+P310-P304+P340+P312-P403+P233-P403+P235-P405
target organs
Central nervous system
PPE
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes
F,Xn,N
Risk Statements
11 · 11-38-50/53-65-67
Safety Statements
9 · 9-16-29-33-60-61-62
RIDADR
1262 · UN 1262 3/PG 2
WGK Germany
3 · 3
HS Code
2901.1 · 2901.10.5000
HazardClass
3.1 · 3.1
PackingGroup
II
Storage Class
3 · 3 - Flammable liquids
Hazard Classifications
1 Aquatic · Aquatic Acute 1Aquatic Chronic 1Asp. Tox. 1Flam. Liq. 2Skin Irrit. 2STOT SE 3
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)
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)
Adverse EffectsNeurotoxin - Acute solvent syndrome
Exposure RoutesOral (L400) ; inhalation (L400) ; dermal (L400)
Toxicity SummaryPetroleum distillates are central nervous system depressants and cause pulmonary damage. (A600)
Signs and Symptoms · 1 item

Petroleum distillate poisoning may cause nausea, vomiting, cough, pulmonary irritation progressing to pulmonary edema, bloody sputum, and bronchial pneumonia. At high amounts, central nervous system depression may also occur, with symptoms such as weakness, dizziness, slow and shallow respiration, unconsciousness, and convulsions. Petroleum distillates are also irritating to the skin. (A594)

Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).

Safety data

PPE
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3
ridadr
UN 1262 3/PG 2
hs_code
2901.10.5000
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
hazard_class
3.1
Storage Class
3 - Flammable liquids
packing_group
II
target organs
Central nervous system
Hazard statements
H315-H336-H304-H410-H225
Hazard Classifications
Aquatic Acute 1Aquatic Chronic 1Asp. Tox. 1Flam. Liq. 2Skin Irrit. 2STOT SE 3
Precautionary statements
P501-P261-P273-P240-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P391-P331-P362+P364-P303+P361+P353-P332+P313-P301+P310-P304+P340+P312-P403+P233-P403+P235-P405