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Merck
CN

D151408

2,2-Dimethylbutane

99%

Synonym(s):

Neohexane

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About This Item

Linear Formula:
CH3CH2C(CH3)3
CAS Number:
75-83-2
Molecular Weight:
86.18
UNSPSC Code:
12352100
NACRES:
NA.22
PubChem Substance ID:
24893464
EC Number:
200-906-8
Beilstein/REAXYS Number:
1730736
MDL number:
MFCD00009321
Assay:
99%
Form:
liquid

Key Documents

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InChI key

HNRMPXKDFBEGFZ-UHFFFAOYSA-N

InChI

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

SMILES string

CCC(C)(C)C

vapor density

2.97 (vs air)

vapor pressure

5.35 psi ( 20 °C)

assay

99%

form

liquid

autoignition temp.

797 °F

expl. lim.

~7.7 %

Quality Level

100

bp

50 °C (lit.)

mp

−100 °C (lit.)

density

0.649 g/mL at 25 °C (lit.)

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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.

signalword

Danger

Hazard Classifications

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

target_organs

Central nervous system

Storage Class

3 - Flammable liquids

wgk

WGK 3

flash_point_f

-20.2 °F - closed cup

flash_point_c

-29 °C - closed cup

ppe

Eyeshields, Faceshields, Gloves

Regulatory Information

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Certificates of Analysis (COA)

Lot/Batch Number
MKBZ5094V
MKBZ3286V
MKBZ1416V
MKBT8389V
MKBT5948V

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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)
Oxidative Alkane C? H Alkoxycarbonylation.
Lu L, et al.
Chemistry?A European Journal , 22(41), 14484-14488 (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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