chempirical

2-Methylhexane

C7H16CAS 31394-54-4100.20 g/mol

Open in Covalent MOL file

Properties

Molecular formula
C7H16
Molar mass
100.20 g/mol
Exact mass
100.1252 Da
Density
0.6842 g/mL (at 15 °C)
Melting point
25.5 °C
Boiling point
89.3–89.4 °C (at 748 Torr)
logP
2.83Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
31394-54-4
SMILES
CCCCC(C)C
InChIKey
GXDHCNNESPLIKD-UHFFFAOYSA-N
InChI
InChI=1S/C7H16/c1-4-5-6-7(2)3/h7H,4-6H2,1-3H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

1 names
  • Isoheptane

Work with 2-Methylhexane

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

2-Methylhexane591-76-4

Similar compounds

2-Methylheptane592-27-882 % similar Isododecane31807-55-378 % similar 2-Methyloctane3221-61-278 % similar 2-Methyldecane6975-98-078 % similar 2-Methylundecane7045-71-878 % similar 2-Methylnonane871-83-078 % similar 2-Methylpentane107-83-565 % similar 2,7-Dimethyloctane1072-16-863 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2,4-Dimethylpentane108-08-7 Heptane142-82-5 Heptane-d1633838-52-7 Triptane464-06-2 3,3-Dimethylpentane562-49-2 2,3-Dimethylpentane565-59-3 3-Methylhexane589-34-4 2,2-Dimethylpentane590-35-2

Elsewhere

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