2,4-Dimethylhexane

HCID 11511
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Basic information

CAS
589-43-5
Standard SMILES
CCC(C)CC(C)C
InChIKey
HDGQICNBXPAKLR-UHFFFAOYSA-N
Molecular formula
C8H18
Average molar mass
114.23 g/mol
Monoisotopic mass
114.14085058

Overview

2,4-dimethylhexane is an alkane that is hexane carrying a methyl group at positions 2 and 4. It has a role as a human metabolite. It is a volatile organic compound and an alkane. It derives from a hydride of a hexane.

Names & identifiers

Preferred name
2,4-Dimethylhexane
IUPAC
2,4-dimethylhexane
English name
2,4-Dimethylhexane
Molecular formula
C8H18
Molecular weight
114.23

Names & synonyms

2,4-DIMETHYLHEXANE589-43-5Hexane, 2,4-dimethyl-2,4-dimethyl-hexane9A9NBD65O2NSC-74171CHEBI:141561DTXSID60873237RefChem:1059783(+-)-2,4-DimethylhexaneDTXCID509821209-649-6
Show more names
EINECS 292-458-5MFCD00039929(+/-)-2,4-DIMETHYLHEXANE90622-56-32,4-Dimethyl hexaneNSC74171EINECS 209-649-6NSC 74171

Database identifiers

CAS
589-43-5、90622-56-3
PubChem CID
11511
DTXSID
DTXSID60873237
ChEBI
CHEBI:141561
UNII
9A9NBD65O2
EC Number
209-649-6
Nikkaji
J43.424H

Properties

Computed structural properties

XLogP
4
Topological polar surface area
0 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
0
Rotatable bonds
3
Heavy atoms
8

Experimental & physicochemical properties

SolventsSolvents -> Aliphatics, Saturated (<C12)
SpringerMaterials PropertiesBoiling point
Flavoring AgentsEU Flavoring substances
Vapor Pressure30.4 [mmHg]
Physical DescriptionClear colorless liquid; [Sigma-Aldrich MSDS]

Physicochemical properties

Melting point
25 °C · <25 °C
Boiling point
109.5 °C · 109.5 °C
Density
0.7083 g/cm3 · 0.7083 g/cm3(Temp: 15 °C)
Symbol(GHS)
2 · GHS02,GHS07,GHS08,GHS09
Signal word
Danger
Hazard statements
225 · H225-H304-H315-H336-H410

Safety & regulation

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 · 2 items

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

2,4-Dimethylhexane: 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

Toxicology

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)
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)

Safety data

Signal word
Danger
Symbol(GHS)
GHS02,GHS07,GHS08,GHS09
Hazard statements
H225-H304-H315-H336-H410
Precautionary statements
P210-P233-P273-P301+P310-P303+P361+P353-P331

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)

Suppliers37 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]

Additional notes

DefinitionChEBI: 2,4-dimethylhexane is an alkane that is hexane carrying a methyl group at positions 2 and 4. It has a role as a human metabolite. It is an alkane and a volatile organic compound. It derives from a hydride of a hexane.

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