Isophorone
Properties
- Molecular formula
- C9H14O
- Molar mass
- 138.21 g/mol
- Exact mass
- 138.1045 Da
- Density
- 0.9255 g/mL (at 20 °C)
- Melting point
- −8.1 °C
- Boiling point
- 215.32 °C
- logP
- 2.32Crippen estimate
- Polar surface area
- 17.1 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 0
Identifiers
CAS number
78-59-1SMILES
CC1=CC(=O)CC(C)(C)C1InChIKey
HJOVHMDZYOCNQW-UHFFFAOYSA-NInChI
InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
14 names · show all
- 2-Cyclohexen-1-one, 3,5,5-trimethyl-
- 3,5,5-Trimethyl-2-cyclohexen-1-one
- Isoacetophorone
- 1,1,3-Trimethyl-3-cyclohexene-5-one
- 3,5,5-Trimethyl-2-cyclohexene-1-one
- Isoforon
- Isophoron
- α-Isophoron
- 3,5,5-Trimethyl-2-cyclohexenone
- α-Isophorone
- 1-Cyclohexen-3-one, 1,5,5-trimethyl-
- 1,5,5-Trimethyl-3-oxocyclohexene
- NSC 403657
- NSC 4881
Work with Isophorone
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