Hexane-2,5-dione
Properties
- Molecular formula
- C6H10O2
- Molar mass
- 114.14 g/mol
- Exact mass
- 114.0681 Da
- Density
- 0.971 g/mL (at 20 °C)
- Melting point
- −5.5 °C
- Boiling point
- 194 °C
- Flash point
- 78.9 °C
- Water solubility
- ≥ 100 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
- H315 Causes skin irritation97.9% of notifiers
- H319 Causes serious eye irritation99.3% of notifiers
- H373 May causes damage to organs through prolonged or repeated exposure97.2% of notifiers
Aggregated from 143 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P260, P264, P264+P265, P280, P302+P352, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P501
Identifiers
CAS number
110-13-4SMILES
CC(=O)CCC(C)=OInChIKey
OJVAMHKKJGICOG-UHFFFAOYSA-NInChI
InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
9 names
- 2,5-Hexanedione
- α,β-Diacetylethane
- 1,2-Diacetylethane
- Acetonylacetone
- Diacetonyl
- 2,5-Dioxohexane
- 2,5-Diketohexane
- NSC 7621
- 4-Acetyl-2-butanone
Work with Hexane-2,5-dione
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
2,15-Hexadecanedione18650-13-069 % similar
2-Pentanone107-87-965 % similar
Levulinic acid123-76-263 % similar
5-Methyl-5-hexen-2-one3240-09-363 % similar
4-Hydroxy-2-butanone590-90-961 % similar
4-Chloro-2-butanone6322-49-261 % similar
Acetylacetone123-54-660 % similar
2-Hexanone591-78-658 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.