chempirical

Allyl-α-ionone

C16H24OCAS 79-78-7232.37 g/mol

Open in Covalent MOL file
O
AlkeneKetone

Properties

Molecular formula
C16H24O
Molar mass
232.37 g/mol
Exact mass
232.1827 Da
Boiling point
109–111 °C (at 1 Torr)
logP
4.46Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
5

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
79-78-7
SMILES
C=CCCC(=O)C=CC1C(C)=CCCC1(C)C
InChIKey
FXCYGAGBPZQRJE-UHFFFAOYSA-N
InChI
InChI=1S/C16H24O/c1-5-6-9-14(17)10-11-15-13(2)8-7-12-16(15,3)4/h5,8,10-11,15H,1,6-7,9,12H2,2-4H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • 1,6-Heptadien-3-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-
  • 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1,6-heptadien-3-one
  • Cetone V
  • Hexalon (fragrance)
  • Hexalon
  • 1-(2,6,6-Trimethylcyclohex-2-enyl)hepta-1,6-dien-3-one

Work with Allyl-α-ionone

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methylionone1335-46-268 % similar Ionone127-41-361 % similar Ionone8013-90-961 % similar Alpha-isomethyl ionone127-51-547 % similar α-Carotene7488-99-543 % similar α-Damascone43052-87-542 % similar 5-Hexene-2-one109-49-934 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

P-Octylacetophenone10541-56-7 Decanophenone6048-82-4 (-)-8-Phenylmenthol65253-04-5 1-Methoxy-4-(trans-4-propylcyclohexyl)benzene81936-32-5 4-(trans-4-Butylcyclohexyl)phenol88581-00-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook