2,3-Hexanedione
Properties
- Molecular formula
- C6H10O2
- Molar mass
- 114.14 g/mol
- Exact mass
- 114.0681 Da
- Density
- 0.9353 g/mL (at 20 °C)
- Boiling point
- 128–130 °C
- Flash point
- 28.3 °C
- Water solubility
- < 1 g/L (22.2 °C)
- logP
- 0.94Crippen estimate
- Polar surface area
- 34.1 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 3
Hazards
Warning
- H226 Flammable liquid and vapor100% of notifiers
- H315 Causes skin irritation10.1% of notifiers
- H319 Causes serious eye irritation10.1% of notifiers
- H335 May cause respiratory irritation10.1% of notifiers
- H373 May causes damage to organs through prolonged or repeated exposure89.5% of notifiers
Aggregated from 1,508 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P260, 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
3848-24-6SMILES
CCCC(=O)C(C)=OInChIKey
MWVFCEVNXHTDNF-UHFFFAOYSA-NInChI
InChI=1S/C6H10O2/c1-3-4-6(8)5(2)7/h3-4H2,1-2H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
2 names
- Acetylbutyryl
- NSC 31665
Work with 2,3-Hexanedione
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
2,3-Heptanedione96-04-874 % similar
Acetylpropionyl600-14-657 % similar
Alpha-ketovaleric acid1821-02-950 % similar
2-Pentanone107-87-946 % similar
Ethyl 2-oxovalerate50461-74-045 % similar
4-Heptanone123-19-343 % similar
Diacetyl431-03-840 % similar
Butyl pyruvate20279-44-139 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.