chempirical

2-Methyl-3-hexanol

C7H16OCAS 617-29-8116.20 g/mol

Open in Covalent MOL file
OH
Alcohol

Properties

Molecular formula
C7H16O
Molar mass
116.20 g/mol
Exact mass
116.1201 Da
Density
0.8303 g/mL (at 11 °C)
Boiling point
141 °C
logP
1.80Crippen estimate
Polar surface area
20.2 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
3

Identifiers

CAS number
617-29-8
SMILES
CCCC(O)C(C)C
InChIKey
RGRUUTLDBCWYBL-UHFFFAOYSA-N
InChI
InChI=1S/C7H16O/c1-4-5-7(8)6(2)3/h6-8H,4-5H2,1-3H3

Weigh it out

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

Names and synonyms

7 names
  • 3-Hexanol, 2-methyl-
  • 1-Isopropyl-1-butanol
  • 5-Methyl-4-hexanol
  • 2-Methyl-3-hexyl alcohol
  • (±)-2-Methyl-3-hexanol
  • NSC 91501
  • 1-Isopropylbutyl alcohol

Work with 2-Methyl-3-hexanol

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-Methyl-3-pentanol565-67-357 % similar α-Propylcyclohexanemethanol4352-42-554 % similar 2,4-Dimethyl-3-heptanol19549-72-552 % similar 4-Methyl-5-nonanol154170-44-250 % similar (+)-2-Pentanol26184-62-350 % similar 2,3-Dimethylhexane584-94-150 % similar 2-Pentanol6032-29-750 % similar Etohexadiol94-96-248 % similar

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

Same formula

1-Heptanol111-70-6 2,2-Dimethyl-3-pentanol3970-62-5 Hexyl methyl ether4747-07-3 2-Heptanol543-49-7 4-Heptanol589-55-9 3-Heptanol589-82-2 3-Ethyl-3-pentanol597-49-9 2,4-Dimethyl-3-pentanol600-36-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook