Isohexanol
Properties
- Molecular formula
- C6H14O
- Molar mass
- 102.18 g/mol
- Exact mass
- 102.1045 Da
- Density
- 0.8156 g/mL (at 20 °C)
- Boiling point
- 151.9 °C
- logP
- 1.41Crippen estimate
- Polar surface area
- 20.2 Ų
- H-bond donors / acceptors
- 1 / 1
- Rotatable bonds
- 3
Hazards
Danger
- H226 Flammable liquid and vapor100% of notifiers
- H302 Harmful if swallowed25% of notifiers
- H311 Toxic in contact with skin21.2% of notifiers
- H331 Toxic if inhaled21.2% of notifiers
Aggregated from 52 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P261, P262, P264, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P316, P321, P330, P361+P364, P370+P378, P403+P233, P403+P235, P405, P501
Identifiers
CAS number
626-89-1SMILES
CC(C)CCCOInChIKey
PCWGTDULNUVNBN-UHFFFAOYSA-NInChI
InChI=1S/C6H14O/c1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
8 names
- 1-Pentanol, 4-methyl-
- Isohexyl alcohol
- 4-Methyl-1-pentanol
- iso-Hexanol
- 2-Methyl-5-pentanol
- NSC 91492
- Anglamol 6085U
- 4-Methylamyl alcohol
Work with Isohexanol
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
Isooctan-1-ol26952-21-679 % similar
Isostearyl alcohol27458-93-179 % similar
Isoamyl alcohol123-51-367 % similar
3,7-Dimethyl-1-octanol106-21-861 % similar
2,7-Dimethyloctane1072-16-859 % similar
6-Methyl-2-heptanol4730-22-748 % similar
Pristane1921-70-648 % similar
2-Methylhexane31394-54-448 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.