chempirical

Zingerone

C11H14O3CAS 122-48-5194.23 g/mol

Open in Covalent MOL file
OOHO
EtherKetonePhenol

Properties

Molecular formula
C11H14O3
Molar mass
194.23 g/mol
Exact mass
194.0943 Da
Density
1.138–1.139 g/mL (at 25 °C)
Melting point
40.5 °C
Boiling point
187–188 °C (at 14 Torr)
logP
1.92Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
4

Identifiers

CAS number
122-48-5
SMILES
COc1cc(CCC(C)=O)ccc1O
InChIKey
OJYLAHXKWMRDGS-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-7,13H,3-4H2,1-2H3

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Names and synonyms

10 names
  • 2-Butanone, 4-(4-hydroxy-3-methoxyphenyl)-
  • 4-(4-Hydroxy-3-methoxyphenyl)-2-butanone
  • 4-Hydroxy-3-methoxybenzylacetone
  • (4-Hydroxy-3-methoxyphenyl)ethyl methyl ketone
  • 3-Methoxy-4-hydroxybenzylacetone
  • Vanillylacetone
  • Zingiberone
  • [0]-Paradol
  • Gingerone
  • NSC 15335

Work with Zingerone

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

Guaiacylacetone2503-46-074 % similar Dihydroferulic acid1135-23-571 % similar Tetrahydrocurcumin36062-04-171 % similar Ethyl 3-(4-hydroxy-3-methoxyphenyl)propionate61292-90-864 % similar Paradol27113-22-060 % similar Homovanillyl alcohol2380-78-160 % similar 4-Propylguaiacol2785-87-760 % similar 4-(4-Methoxyphenyl)-2-butanone104-20-159 % similar

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

Same formula

Ethyl p-methoxyphenylacetate14062-18-1 4-Butoxybenzoic acid1498-96-0 Propioveratrone1835-04-7 3,4-Diethoxybenzaldehyde2029-94-9 Butyl salicylate2052-14-4 Ethyl 4-ethoxybenzoate23676-09-7 1,1-Dimethylethyl 4-hydroxybenzoate25804-49-3 Ethyl 3-methoxybenzeneacetate35553-92-5

Elsewhere

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