chempirical

Guaiacylacetone

C10H12O3CAS 2503-46-0180.20 g/mol

Open in Covalent MOL file
OOHO
EtherKetonePhenol

Properties

Molecular formula
C10H12O3
Molar mass
180.20 g/mol
Exact mass
180.0786 Da
Boiling point
115 °C (at 0.15 Torr)
logP
1.53Crippen estimate
Polar surface area
46.5 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
3

Identifiers

CAS number
2503-46-0
SMILES
COc1cc(CC(C)=O)ccc1O
InChIKey
LFVCJQWZGDLHSD-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O3/c1-7(11)5-8-3-4-9(12)10(6-8)13-2/h3-4,6,12H,5H2,1-2H3

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Names and synonyms

9 names
  • 2-Propanone, 1-(4-hydroxy-3-methoxyphenyl)-
  • 2-Propanone, (4-hydroxy-3-methoxyphenyl)-
  • 1-(4-Hydroxy-3-methoxyphenyl)-2-propanone
  • Vanillyl methyl ketone
  • (4-Hydroxy-3-methoxyphenyl)acetone
  • Methyl vanillyl ketone
  • 2-Propiovanillone
  • NSC 16690
  • 4-Hydroxy-3-methoxyphenyl-2-propanone

Work with Guaiacylacetone

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

Zingerone122-48-574 % similar (3,4-Dimethoxyphenyl)acetone776-99-872 % similar Homovanillic acid306-08-169 % similar 1-(3,4-Dihydroxyphenyl)-2-propanone2503-44-867 % similar Homovanillyl alcohol2380-78-159 % similar Dihydroferulic acid1135-23-558 % similar Tetrahydrocurcumin36062-04-158 % similar 4-Ethylguaiacol2785-89-958 % similar

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

Same formula

(R)-(+)-2-Benzyloxypropionic acid100836-85-9 Anisyl acetate104-21-2 3-(3-Methoxyphenyl)propionic acid10516-71-9 (-)-Ethyl mandelate10606-72-1 3-Ethoxy-4-methoxybenzaldehyde1131-52-8 3,4-Dimethoxyacetophenone1131-62-0 2′,5′-Dimethoxyacetophenone1201-38-3 4-Ethoxy-3-methoxybenzaldehyde120-25-2

Elsewhere

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