M49801
3-Methylhexane
99%
Synonym(s):
(±)-3-Methylhexane, 2-Ethylpentane
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About This Item
Linear Formula:
CH3CH2CH2CH(CH3)CH2CH3
CAS Number:
Molecular Weight:
100.20
UNSPSC Code:
12352100
NACRES:
NA.22
PubChem Substance ID:
EC Number:
209-643-3
Beilstein/REAXYS Number:
1718739
MDL number:
Assay:
99%
Form:
liquid
InChI key
VLJXXKKOSFGPHI-UHFFFAOYSA-N
InChI
1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3
SMILES string
CCCC(C)CC
vapor pressure
2.13 psi ( 37.7 °C)
assay
99%
form
liquid
autoignition temp.
536 °F
expl. lim.
~7 %
refractive index
n20/D 1.388 (lit.)
bp
91 °C (lit.)
mp
−119 °C (lit.)
density
0.687 g/mL at 25 °C (lit.)
Quality Level
Related Categories
Application
3-Methylhexane can be used as a model alkane to study:
- Cu-catalyzed hydrocarboxylation of simple alkanes to corresponding branched monocarboxylic acids in aqueous medium at low-temperature.
- Au-catalyzed oxygenation of alkanes with H2O2 in acetonitrile.
- FeCI3 catalyzed photooxygenation of simple alkanes to corresponding alcohols in presence of atmospheric O2.
3-Methylhexane is one of the isomer of heptane. It can be used as a reactant in the synthesis of dimethyl isomers (dimethyl pentanes) using Pt/WZA catalyst.
signalword
Danger
hcodes
Hazard Classifications
Aquatic Acute 1 - Aquatic Chronic 1 - Asp. Tox. 1 - Flam. Liq. 2 - Skin Irrit. 2 - STOT SE 3
target_organs
Central nervous system
Storage Class
3 - Flammable liquids
wgk
WGK 2
flash_point_f
30.2 °F - closed cup
flash_point_c
-1 °C - closed cup
Regulatory Information
危险化学品
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Iron (III) chloride catalysed photooxygenation of alcohol solutions of alkanes by atmospheric oxygen
Shul?pin GB and Druzhinina AN
Mendeleev Communications, 2(1), 36-37 (1992)
Mild, single-pot hydrocarboxylation of linear C5-C9 alkanes into branched monocarboxylic C6-C10 acids in copper-catalyzed aqueous systems
Kirillova MV, et al.
Applied Catalysis A: General, 401(1-2), 106-113 (2011)
Alkane oxygenation catalysed by gold complexes
Shul'pin GB, et al.
Tetrahedron Letters, 42(41), 7253-7256 (2001)
Alumina-doped Pt/WOx/ZrO2 catalysts for n-heptane isomerization
Hua W and Sommer J
Applied Catalysis A: General, 232(1-2), 129-135 (2002)
The influence of fuel structure on combustion as demonstrated by the isomers of heptane: a rapid compression machine study.
Silke EJ, et al.
Proceedings of the Combustion Institute, 30(2), 2639-2647 (2005)
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