Ethyl vanillate

C10H12O4CAS 617-05-0196.20 g/mol

Open in Covalent MOL file
OOOHO
EsterEtherPhenol

Properties

Molecular formula
C10H12O4
Molar mass
196.20 g/mol
Exact mass
196.0736 Da
Melting point
44 °C
Boiling point
292 °C
logP
1.58Crippen estimate
Polar surface area
55.8 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 128 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
617-05-0
SMILES
CCOC(=O)c1ccc(O)c(OC)c1
InChIKey
MWAYRGBWOVHDDZ-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3

Weigh it out

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

Names and synonyms

7 names
  • Benzoic acid, 4-hydroxy-3-methoxy-, ethyl ester
  • Vanillic acid, ethyl ester
  • 4-Hydroxy-3-methoxybenzoic acid ethyl ester
  • Ethyl 4-hydroxy-3-methoxybenzoate
  • Ethyl 3-methoxy-4-hydroxybenzoate
  • NSC 8513
  • Vanillin acid ethyl ester

Work with Ethyl vanillate

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

Similar compounds

Ethyl protocatechuate3943-89-373 % similar Methyl vanillate3943-74-669 % similar Ethyl 3,4,5-trimethoxybenzoate6178-44-563 % similar Propiovanillone1835-14-962 % similar Vanillic acid121-34-659 % similar Apocynin498-02-259 % similar Ethyl 4-methoxybenzoate94-30-457 % similar 4-Hydroxy-3-nitrobenzoic acid ethyl ester19013-10-657 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-(4-Hydroxymethylphenoxy)propionic acid101366-61-4 Dihydroferulic acid1135-23-5 2-(4-Methoxyphenoxy)propionic acid13794-15-5 2,5-Dimethoxyphenylacetic acid1758-25-4 2'-Hydroxy-4',5'-dimethoxyacetophenone20628-06-2 Methyl 2,6-dimethoxybenzoate2065-27-2 2,3,4-Trimethoxybenzaldehyde2103-57-3 Methyl 3,5-dimethoxybenzoate2150-37-0

Elsewhere

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