Guaiacylacetone

C₁₀H₁₂O₃CAS 2503-46-0180.20 g/mol

Open in Covalent MOL file

Ether Ketone Phenol

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 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

Weigh it out

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

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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