chempirical

Ionone

C13H20OCAS 8013-90-9192.30 g/mol

Open in Covalent MOL file
O
AlkeneKetone

Properties

Molecular formula
C13H20O
Molar mass
192.30 g/mol
Exact mass
192.1514 Da
Density
0.853 g/mL (at 20 °C)
Boiling point
1 °C (at 747 Torr)
logP
3.51Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
2

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
8013-90-9
SMILES
CC1=CCCC(C1C=CC(=O)C)(C)C
InChIKey
UZFLPKAIBPNNCA-UHFFFAOYSA-N
InChI
InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3

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Names and synonyms

1 names
  • Irisone

Work with 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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Ionone127-41-3Defined stereoisomer

Similar compounds

Methylionone1335-46-268 % similar Allyl-α-ionone79-78-761 % similar Alpha-isomethyl ionone127-51-555 % similar α-Carotene7488-99-545 % similar 5-Methyl-3-hexen-2-one5166-53-038 % similar β-Ionone79-77-635 % similar 3-Hepten-2-one1119-44-433 % similar 3-Octen-2-one1669-44-931 % similar

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

Same formula

Pseudoionone141-10-6 4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one14901-07-6 4-N-Heptylphenol1987-50-4 (2Z)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one23726-92-3 Myrac aldehyde37677-14-8 α-Damascone43052-87-5 2-Heptylphenol5284-22-0

Elsewhere

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