2,4-dimethylhexane

2,4-dimethylhexane
Compound Structure:
Synonyms: 2,4-DIMETHYLHEXANE;589-43-5;Hexane, 2,4-dimethyl-;C8-9 isoparaffin;2,4-dimethyl-hexane;2,4-Dimethyl hexane;NSC74171
Compound ID: NMPC-180
PubChem ID:

11511
Molecular Formula: C8H18
Canonical SMILES: CCC(C)CC(C)C
InChIKey: HDGQICNBXPAKLR-UHFFFAOYSA-N
About the compound:

2,4-Dimethylhexane is indeed an alkane, and it's one of the isomers of octane. Octanes are commonly found in gasoline and contribute to its properties. The specific isomer, 2,4-dimethylhexane, has two methyl groups attached to the hexane backbone at positions 2 and 4. These different isomers of octane can affect the combustion properties of gasoline and are important in the context of automotive fuels.

GHS Hazard Statements

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

• H304: May be fatal if swallowed and enters airways [Danger Aspiration hazard]

• H315: Causes skin irritation [Warning Skin corrosion/irritation]

• H336: May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposure; Narcotic effects]

• H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

• H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

114.23 g/mol

XLogP3-AA

4

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

0

Rotatable Bond Count

3

Exact Mass

114.140850574 g/mol

Monoisotopic Mass

114.140850574 g/mol

Topological Polar Surface Area

0Ų

Heavy Atom Count

8

Formal Charge

0

Complexity

46

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

1

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Physical Description

Clear colorless liquid; [Sigma-Aldrich MSDS]

Vapor Pressure

30.4 [mmHg]

Source: PubChem
Source Species: Tabebuia Rosea
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