2,2-Dimethyl-3-hexanol
Properties
- Molecular formula
- C8H18O
- Molar mass
- 130.23 g/mol
- Exact mass
- 130.1358 Da
- Density
- 0.92 g/mL (at 25 °C)
- Boiling point
- 156 °C
- logP
- 2.19Crippen estimate
- Polar surface area
- 20.2 Ų
- H-bond donors / acceptors
- 1 / 1
- Rotatable bonds
- 2
Hazards
Warning
- H226 Flammable liquid and vapor20% of notifiers
- H315 Causes skin irritation80% of notifiers
- H319 Causes serious eye irritation80% of notifiers
- H335 May cause respiratory irritation80% of notifiers
Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501
Identifiers
CAS number
4209-90-9SMILES
CCCC(O)C(C)(C)CInChIKey
PFHLGQKVKALLMD-UHFFFAOYSA-NInChI
InChI=1S/C8H18O/c1-5-6-7(9)8(2,3)4/h7,9H,5-6H2,1-4H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
5 names
- 3-Hexanol, 2,2-dimethyl-
- Propyl-tert-butylcarbinol
- NSC 95419
- tert-Butyl propyl carbinol
- 2,2-Dimethylhexan-3-ol
Work with 2,2-Dimethyl-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
2,2-Dimethyl-3-pentanol3970-62-557 % similar
4-Heptanol589-55-943 % similar
(+)-2-Pentanol26184-62-340 % similar
(2R)-Pentan-2-ol31087-44-240 % similar
2-Pentanol6032-29-740 % similar
2-Methyl-3-hexanol617-29-838 % similar
3-Hexanol623-37-038 % similar
4-Propylcyclohexanol52204-65-637 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.