4-Hydroxy-3-hexanone
Properties
- Molecular formula
- C6H12O2
- Molar mass
- 116.16 g/mol
- Exact mass
- 116.0837 Da
- Density
- 0.056 g/mL (at 31 °C)
- Boiling point
- 64 °C
- logP
- 0.74Crippen estimate
- Polar surface area
- 37.3 Ų
- H-bond donors / acceptors
- 1 / 2
- Rotatable bonds
- 3
Hazards
Warning
- H226 Flammable liquid and vapor100% of notifiers
- H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled97.5% of notifiers
- H302 Harmful if swallowed97.5% of notifiers
- H312 Harmful in contact with skin97.5% of notifiers
- H332 Harmful if inhaled97.5% of notifiers
Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P317, P321, P330, P362+P364, P370+P378, P403+P235, P501
Identifiers
CAS number
4984-85-4SMILES
CCC(=O)C(O)CCInChIKey
SKCYVGUCBRYGTE-UHFFFAOYSA-NInChI
InChI=1S/C6H12O2/c1-3-5(7)6(8)4-2/h5,7H,3-4H2,1-2H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
8 names
- 3-Hexanone, 4-hydroxy-
- Propionoin
- Propioin
- 3-Hydroxy-4-hexanone
- Ethyl α-hydroxypropyl ketone
- (±)-4-Hydroxy-3-hexanone
- NSC 23087
- 4-Hydroxyhexan-3-one
Work with 4-Hydroxy-3-hexanone
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
(S)-2-Hydroxybutyric acid3347-90-852 % similar
Sodium α-hydroxybutyrate5094-24-650 % similar
Ethyl isopropyl ketone565-69-546 % similar
5-Hydroxy-4-octanone496-77-542 % similar
2-Ethylcyclopentane-1,3-dione823-36-941 % similar
3,7-Diethylnonane-4,6-dione872802-98-741 % similar
Butyl (2S)-2-hydroxybutanoate132513-51-040 % similar
Prohexadione calcium127277-53-638 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.