2,4,4-Trimethylcyclopentanone
Properties
- Molecular formula
- C8H14O
- Molar mass
- 126.20 g/mol
- Exact mass
- 126.1045 Da
- Density
- 0.785 g/mL (at 18 °C)
- Melting point
- −25.6 °C
- Boiling point
- 160.5 °C
- logP
- 2.01Crippen estimate
- Polar surface area
- 17.1 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 0
Hazards
Warning
- H226 Flammable liquid and vapor100% of notifiers
Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, P501
Identifiers
CAS number
4694-12-6SMILES
CC1CC(C)(C)CC1=OInChIKey
OXTQEWUBDTVSFB-UHFFFAOYSA-NInChI
InChI=1S/C8H14O/c1-6-4-8(2,3)5-7(6)9/h6H,4-5H2,1-3H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
3 names
- Cyclopentanone, 2,4,4-trimethyl-
- (±)-2,4,4-Trimethylcyclopentanone
- 2,4,4-Trimethylcyclopentan-1-one
Reactions
Work with 2,4,4-Trimethylcyclopentanone
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
3,5,5-Trimethyl-1,2-cyclohexanedione57696-89-657 % similar
2-Acetyldimedone1755-15-345 % similar
3,3,5-Trimethylcyclohexanone873-94-944 % similar
4,4,5A-Trimethylperhydro-1-benzoxiren-2-one10276-21-841 % similar
2-Methylcyclopentanone1120-72-537 % similar
2-Methylcyclohexanone583-60-835 % similar
Dimedone126-81-834 % similar
3,3,5,5-Tetramethylcyclohexanone14376-79-534 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds