(2Z)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one
Properties
- Molecular formula
- C13H20O
- Molar mass
- 192.30 g/mol
- Exact mass
- 192.1514 Da
- Boiling point
- 67–70 °C
- logP
- 3.66Crippen estimate
- Polar surface area
- 17.1 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 2
Hazards
Warning
- H315 Causes skin irritation81.4% of notifiers
- H317 May cause an allergic skin reaction100% of notifiers
- H411 Toxic to aquatic life with long lasting effects81.4% of notifiers
Aggregated from 1,612 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P261, P264, P272, P273, P280, P302+P352, P321, P332+P317, P333+P317, P362+P364, P391, P501
Identifiers
CAS number
23726-92-3SMILES
C/C=CC(=O)C1=C(C)CCCC1(C)CInChIKey
BGTBFNDXYDYBEY-ALCCZGGFSA-NInChI
InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7H,6,8-9H2,1-4H3/b7-5-Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
4 names
- 2-Buten-1-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2Z)-
- 2-Buten-1-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (Z)-
- (Z)-β-Damascone
- Beta-Damascone, (Z)-
Work with (2Z)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-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
1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one23696-85-749 % similar
β-Ionone79-77-649 % similar
Beta-Cyclocitral432-25-746 % similar
DIHYDRO-beta-IONONE17283-81-744 % similar
Beta-HOMOCYCLOCITRAL472-66-244 % similar
Beta-carotene7235-40-739 % similar
2,2-Dimethylcyclopentanone4541-32-639 % similar
Retinal116-31-438 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds