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D151408

Sigma-Aldrich

2,2-Dimethylbutane

99%

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Synonym(s):
Neohexane
Linear Formula:
CH3CH2C(CH3)3
CAS Number:
75-83-2
Molecular Weight:
86.18
Beilstein:
1730736
EC Number:
200-906-8
MDL number:
MFCD00009321
UNSPSC Code:
12352100
PubChem Substance ID:
24893464
NACRES:
NA.22

vapor density

2.97 (vs air)

Quality Level

100

vapor pressure

5.35 psi ( 20 °C)

Assay

99%

form

liquid

autoignition temp.

797 °F

expl. lim.

~7.7 %

refractive index

n20/D 1.369 (lit.)

bp

50 °C (lit.)

mp

−100 °C (lit.)

density

0.649 g/mL at 25 °C (lit.)

SMILES string

CCC(C)(C)C

InChI

1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3

InChI key

HNRMPXKDFBEGFZ-UHFFFAOYSA-N

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Application

Some of the reported applications of 2,2-dimethylbutane include:
  • Palladium-catalyzed radical oxidative alkoxycarbonylation to prepare various alkyl carboxylates.
  • Iridium-iron-catalyzed tandem dehydrogenation-isomerization-hydrosilylation to synthesize corresponding silane.

Signal Word

Danger

Hazard Statements

H225,H304,H315,H336,H411

Hazard Classifications

Aquatic Chronic 2 - Asp. Tox. 1 - Flam. Liq. 2 - Skin Irrit. 2 - STOT SE 3

Target Organs

Central nervous system

WGK

WGK 3

Flash Point(F)

-20.2 °F

Flash Point(C)

-29 °C

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Information

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Oxidative Alkane C? H Alkoxycarbonylation.
Lu L, et al.
Chemistry?A European Journal , 22(41), 14484-14488 (2016)
Conversion of alkanes to linear alkylsilanes using an iridium-iron-catalysed tandem dehydrogenation?isomerization?hydrosilylation.
Jia X and Huang Z
Nature Chemistry, 8(2), 157-161 (2016)
Yohan Lee et al.
Environmental science & technology, 49(14), 8899-8906 (2015-06-25)
The CH4/CO2 replacement that occurs in sH hydrates is investigated, with a primary focus on the enhanced CH4 recovery induced via structural transformation with a CO2 injection. In this study, neohexane (NH) is used as a liquid hydrocarbon guest in
Michael H Abraham et al.
European journal of medicinal chemistry, 43(3), 478-485 (2007-06-05)
Values of in vitro gas to lung partition coefficients, K(lung), of VOCs have been collected from the literature. For 44 VOCs, application of the Abraham solvation equation to log K(lung) yielded a correlation with R(2)=0.968 and S.D.=0.25 log units. Combination

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