2,2-Dimethylbutane

2,2-Dimethylbutane
Compound Structure:
Synonyms: 2,2-DIMETHYLBUTANE;Neohexane;75-83-2;Butane, 2,2-dimethyl-;2,2-Dimethyl-butane;NSC-74126;HSDB 75;CCRIS 6019;EINECS 200-906-8
Compound ID: NMPC-155
PubChem ID:

6403
Molecular Formula: C6H14
Canonical SMILES: CCC(C)(C)C
InChIKey: HNRMPXKDFBEGFZ-UHFFFAOYSA-N
About the compound:

2,2-Dimethylbutane, commonly known as neohexane, is an organic compound with the chemical formula C6H14. It is an alkane and is the most compact and highly branched isomer of hexane. Neohexane is unique among hexane isomers due to its quaternary carbon atom and a butane (C4) backbone.

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]

• H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

86.18 g/mol

XLogP3-AA

3

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

0

Rotatable Bond Count

1

Exact Mass

86.109550447 g/mol

Monoisotopic Mass

86.109550447 g/mol

Topological Polar Surface Area

0Ų

Heavy Atom Count

6

Formal Charge

0

Complexity

29.8

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Physical Description

Neohexane is a colorless liquid with an odor of gasoline. Less dense than water and insoluble in water. Hence floats on water. Irritating vapor. Flash point -54 °F.

Boiling Point

121.5 °F at 760 mmHg (NTP, 1992)

Melting Point

-148 °F (NTP, 1992)

Density

0.649 at 68 °F (USCG, 1999)

Solubility 

less than 1 mg/mL at 72 °F (NTP, 1992)

Vapor Pressure

274 mmHg at 70 °F ; 400 mmHg at 87.8 °F (NTP, 1992)

Source: PubChem

            
Source Species: Scleria depressa
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