1-(2,6,6-Trimethyl-1,3-cyclohexadien-1-yl)-2-buten-1-one
Properties
- Molecular formula
- C13H18O
- Molar mass
- 190.29 g/mol
- Exact mass
- 190.1358 Da
- Boiling point
- 60 °C
- logP
- 3.43Crippen estimate
- Polar surface area
- 17.1 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 2
Hazards
Warning
- H315 Causes skin irritation69.9% of notifiers
- H317 May cause an allergic skin reaction99.9% of notifiers
- H411 Toxic to aquatic life with long lasting effects99.8% of notifiers
Aggregated from 1,954 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
23696-85-7SMILES
CC=CC(=O)C1=C(C)C=CCC1(C)CInChIKey
POIARNZEYGURDG-UHFFFAOYSA-NInChI
InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
6 names
- 2-Buten-1-one, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-
- 2,6,6-Trimethyl-1-crotonyl-1,3-cyclohexadiene
- 2,6,6-Trimethyl-1-(2-butenoyl)-1,3-cyclohexadiene
- 1-Crotonoyl-2,6,6-trimethyl-1,3-cyclohexadiene
- 1-(2,6,6-Trimethyl-1,3-cyclohexadienyl)-2-buten-1-one
- Damascenone
Work with 1-(2,6,6-Trimethyl-1,3-cyclohexadien-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
(2Z)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one23726-92-349 % similar
Safranal116-26-747 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds