chempirical

Ionone

C13H20OCAS 127-41-3192.30 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
0.9319 g/mL (at 20 °C)
Melting point
below 25 °C
Boiling point
131 °C
logP
3.51Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
2
Double bonds
EE/Z, in SMILES order

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
127-41-3
SMILES
CC(=O)/C=C/C1C(C)=CCCC1(C)C
InChIKey
UZFLPKAIBPNNCA-BQYQJAHWNA-N
InChI
InChI=1/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+

Weigh it out

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

Names and synonyms

13 names · show all
  • 3-Buten-2-one, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (3E)-
  • 3-Buten-2-one, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (E)-
  • (3E)-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
  • α-Cyclocitrylideneacetone
  • 4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one
  • α-Ionone
  • trans-α-Ionone
  • (E)-α-Ionone
  • 4-(2,6,6-Trimethyl-2-cyclohexenyl)-3-buten-2-one
  • (5E)-Ionone
  • (±)-α-Ionone
  • (±)-trans-α-Ionone
  • (E)-4-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-3-buten-2-one

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 Boiling point under vacuumAt any pressure, from its normal boiling point 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.

Ionone8013-90-9Stereo not defined

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 δ-Damascone57378-68-4

Elsewhere

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