2-METHYLHEXANE

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National Institutes of Health Divider Arrow

NCATS

Details

Stereochemistry	ACHIRAL
Molecular Formula	C7H16
Molecular Weight	100.2019
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of 2-METHYLHEXANE

SMILES

CCCCC(C)C

InChI

InChIKey=GXDHCNNESPLIKD-UHFFFAOYSA-N

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

HIDE SMILES / InChI

Molecular Formula	C7H16
Molecular Weight	100.2019
Charge	0
Count	MOL RATIO 1 MOL RATIO (average)

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

PubMed

PubMed

Show entries

Title	Date	PubMed
[Allelopathy and chemical constituents of Ligularia virgaurea volatile].	2005 Oct	16422498
Rate constants of nine C6-C9 alkanes with OH from 230 to 379 K: chemical tracers for [OH].	2009 Apr 30	19334733
Benchmark thermochemistry of the C(n)H(2n+2) alkane isomers (n = 2-8) and performance of DFT and composite ab initio methods for dispersion-driven isomeric equilibria.	2009 Jul 23	19569667
A three year study on 14 VOCs at one site in Rome: levels, seasonal variations, indoor/outdoor ratio and temporal trends.	2010 Oct	21139860
Biodegradation of the major color containing compounds in distillery wastewater by an aerobic bacterial culture and characterization of their metabolites.	2010 Sep	20146090

Showing 1 to 5 of 5 entries

Substance Class	Chemical
Record UNII	YI4679P2SP
Record Status	`Validated (UNII)`
Record Version

Show entries

Name

Type

Language

2-METHYLHEXANE

Systematic Name

English

ISOHEPTANE

Common Name

English

HEXANE, 2-METHYL-

Systematic Name

English

NSC-24840

Code

English

Showing 1 to 4 of 4 entries

Show entries

Code System

Code

Type

Description

EPA CompTox

DTXSID5052256

PRIMARY

ECHA (EC/EINECS)

209-730-6

PRIMARY

PUBCHEM

11582

PRIMARY

CAS

591-76-4

PRIMARY

NSC

24840

PRIMARY

Showing 1 to 5 of 7 entries

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