α-Damascone
Properties
- Molecular formula
- C13H20O
- Molar mass
- 192.30 g/mol
- Exact mass
- 192.1514 Da
- Density
- 0.9229 g/mL (at 27 °C)
- Boiling point
- 253–255 °C
- logP
- 3.51Crippen estimate
- Polar surface area
- 17.1 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 2
Hazards
Warning
- H302 Harmful if swallowed100% of notifiers
- H317 May cause an allergic skin reaction100% of notifiers
- H411 Toxic to aquatic life with long lasting effects18.2% of notifiers
Aggregated from 275 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P391, P501
Identifiers
CAS number
43052-87-5SMILES
CC=CC(=O)C1C(C)=CCCC1(C)CInChIKey
CRIGTVCBMUKRSL-UHFFFAOYSA-NInChI
InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7-8,12H,6,9H2,1-4H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
4 names
- 2-Buten-1-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-
- 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-2-buten-1-one
- 2,6,6-Trimethyl-1-crotonyl-2-cyclohexene
- 1-(2,6,6-Trimethyl-2-cyclohexenyl)-2-buten-1-one
Work with α-Damascone
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
Ionone8013-90-949 % similar
Alpha-isomethyl ionone127-51-548 % similar
Methylionone1335-46-246 % similar
Allyl-α-ionone79-78-742 % similar
5-Methyl-2-hepten-4-one81925-81-734 % similar
(S)-Verbenone1196-01-632 % similar
Verbenone80-57-932 % similar
α-Carotene7488-99-531 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds