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Merck

M49704

2-Methylhexane

99%

Synonym(s):

Isoheptane

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About This Item

Linear Formula:
CH3(CH2)3CH(CH3)2
CAS Number:
591-76-4
Molecular Weight:
100.20
UNSPSC Code:
12352100
NACRES:
NA.22
PubChem Substance ID:
24896960
EC Number:
209-730-6
Beilstein/REAXYS Number:
1696856
MDL number:
MFCD00009487
Assay:
99%
Form:
liquid

Key Documents

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InChI key

GXDHCNNESPLIKD-UHFFFAOYSA-N

InChI

1S/C7H16/c1-4-5-6-7(2)3/h7H,4-6H2,1-3H3

SMILES string

CCCCC(C)C

vapor pressure

2.27 psi ( 37.7 °C)

assay

99%

form

liquid

autoignition temp.

536 °F

expl. lim.

~7 %

refractive index

n20/D 1.384 (lit.)

bp

90 °C (lit.)

mp

−118 °C (lit.)

density

0.679 g/mL at 25 °C (lit.)

Quality Level

100

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Application

2-Methylhexane is mainly used as a model iso-alkane in studies relating to iso-alkane oxidation, vapor-liquid phase equilibria of heptane isomers and catalytic cracking.

signalword

Danger

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

ppe

Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter

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Certificates of Analysis (COA)

Lot/Batch Number
MKCX9260
MKCX5738
MKCV7097
MKCW6975
MKCT8456

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The influence of reaction temperature on the cracking mechanism of 2-methylhexane
Bamwenda GR, et al.
J. Catal., 148(2), 595-606 (1994)
2-Methylhexane cracking on Y zeolites: Catalytic cycles and reaction selectivity
Yaluris G, et al.
J. Catal., 165(2), 205-220 (1997)
Iso-alkane oxidation by aPseudomonas Part I.?Metabolism of 2-methylhexane
Thijsse GJE and Van der Linden AC
Antonie van Leeuwenhoek, 27(1), 171-179 (1961)
Intermolecular potentials for branched alkanes and the vapour-liquid phase equilibria of n-heptane, 2-methylhexane, and 3-ethylpentane
Ilja Siepmann BJ and Martin MG
Molecular Physics, 90(5), 687-694 (1997)
Yulia Kaluzhny et al.
Alternatives to laboratory animals : ATLA, 43(2), 101-127 (2015-05-23)
The 7th Amendment to the EU Cosmetics Directive and the EU REACH Regulation have reinforced the need for in vitro ocular test methods. Validated in vitro ocular toxicity tests that can predict the human response to chemicals, cosmetics and other
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