chempirical

β-Ionone

C13H20OCAS 79-77-6192.30 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
0.9468 g/mL (at 20 °C)
Melting point
122–124 °C
Boiling point
135–140 °C (at 16 Torr)
logP
3.66Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
2
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
79-77-6
SMILES
CC(=O)/C=C/C1=C(C)CCCC1(C)C
InChIKey
PSQYTAPXSHCGMF-BQYQJAHWSA-N
InChI
InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+

Weigh it out

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

Names and synonyms

9 names
  • 3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (3E)-
  • 3-Buten-2-one, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (E)-
  • (3E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one
  • trans-β-Ionone
  • (E)-β-Ionone
  • Ionone beta
  • (E)-4-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-3-buten-2-one
  • (E)-4-(2,6,6-Trimethylcyclohex-1-enyl)but-3-en-2-one
  • trans-β-Lonone

Work with β-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

β-Cyclocitral432-25-760 % similar β-Carotene7235-40-757 % similar Retinal116-31-455 % similar Retinoic acid302-79-452 % similar Isotretinoin4759-48-252 % similar 9-cis-Retinoic acid5300-03-852 % similar 3-Methyl-1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1,4-pentadien-3-ol5208-93-550 % similar Retinyl acetate127-47-949 % similar

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

Same formula

Ionone127-41-3 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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