5-Methyl-5-hexen-2-one
Properties
- Molecular formula
- C7H12O
- Molar mass
- 112.17 g/mol
- Exact mass
- 112.0888 Da
- Density
- 0.862–0.868 g/mL
- Boiling point
- 148–149 °C
- logP
- 1.93Crippen estimate
- Polar surface area
- 17.1 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 3
Hazards
Danger
- H226 Flammable liquid and vapor100% of notifiers
- H302 Harmful if swallowed100% of notifiers
- H318 Causes serious eye damage100% 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, P264, P264+P265, P270, P280, P301+P317, P303+P361+P353, P305+P354+P338, P317, P330, P370+P378, P403+P235, P501
Identifiers
CAS number
3240-09-3SMILES
CC(=C)CCC(=O)CInChIKey
VBCIOOKAKHGVMI-UHFFFAOYSA-NInChI
InChI=1S/C7H12O/c1-6(2)4-5-7(3)8/h1,4-5H2,2-3H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
8 names
- 5-Methylhex-5-en-2-one
- 5-Hexen-2-one, 5-methyl-
- FEMA No. 3365
- 2-Methyl-1-hexene-5-one
- Methallylacetone
- 5-Oxo-2-methylhexene
- 5-Methyl-hex-5-en-2-one
- 4-Acetyl-2-methyl-1-butene
Reactions
Work with 5-Methyl-5-hexen-2-one
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
Hexane-2,5-dione110-13-463 % similar
2,5-Dimethyl-1,5-hexadiene627-58-763 % similar
2,15-Hexadecanedione18650-13-048 % similar
Levulinic acid123-76-246 % similar
2-Pentanone107-87-946 % similar
2-Methyl-1-pentene763-29-146 % similar
5-Hexene-2-one109-49-944 % similar
4-Hydroxy-2-butanone590-90-944 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds