Methyl vanillate
Properties
- Molecular formula
- C9H10O4
- Molar mass
- 182.17 g/mol
- Exact mass
- 182.0579 Da
- Melting point
- 64 °C
- Boiling point
- 286 °C
- logP
- 1.19Crippen estimate
- Polar surface area
- 55.8 Ų
- H-bond donors / acceptors
- 1 / 4
- Rotatable bonds
- 2
Hazards
Warning
- H315 Causes skin irritation16.9% of notifiers
- H319 Causes serious eye irritation17.3% of notifiers
- H335 May cause respiratory irritation16.5% of notifiers
Aggregated from 284 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
3943-74-6SMILES
COC(=O)c1ccc(O)c(OC)c1InChIKey
BVWTXUYLKBHMOX-UHFFFAOYSA-NInChI
InChI=1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
6 names
- Benzoic acid, 4-hydroxy-3-methoxy-, methyl ester
- Vanillic acid, methyl ester
- Methyl 3-methoxy-4-hydroxybenzoate
- Methyl 4-hydroxy-3-methoxybenzoate
- 4-Hydroxy-3-methoxybenzoic acid methyl ester
- NSC 74385
Work with Methyl 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
Methyl 3-hydroxy-4-methoxybenzoate6702-50-777 % similar
Methyl 3,4-dihydroxybenzoate2150-43-873 % similar
Methyl 3,4-dimethoxybenzoate2150-38-171 % similar
Ethyl vanillate617-05-069 % similar
Orthocaine536-25-468 % similar
4-Hydroxyisophthalic acid dimethyl ester5985-24-067 % similar
Methyl 3-hydroxy-4,5-dimethoxybenzoate83011-43-266 % similar
Vanillic acid121-34-665 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.