Vanillic acid

C₈H₈O₄CAS 121-34-6168.15 g/mol

Open in Covalent MOL file

Carboxylic acid Ether Phenol

Properties

Molecular formula: C₈H₈O₄
Molar mass: 168.15 g/mol
Exact mass: 168.0423 Da
Melting point: 211.5 °C
logP: 1.10Crippen estimate
Polar surface area: 66.8 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation27.6% of notifiers
H319 Causes serious eye irritation27.6% of notifiers
H335 May cause respiratory irritation26.9% of notifiers

Aggregated from 134 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

121-34-6

SMILES

COc1cc(C(=O)O)ccc1O

InChIKey

WKOLLVMJNQIZCI-UHFFFAOYSA-N

InChI

InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)

Weigh it out

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

Names and synonyms

10 names

Benzoic acid, 4-hydroxy-3-methoxy-
4-Hydroxy-3-methoxybenzoic acid
VA
3-Methoxy-4-hydroxybenzoic acid
2-Methoxy-4-carboxyphenol
NSC 3987
NSC 674322
m-Methoxy-p-hydroxy-benzoic acid
Methylprotocatechuic acid
4-Carboxyl-2-methoxyphenol

Reactions

Vanillic acid (I. Silver oxide method)product

Work with Vanillic acid

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

Isovanillic acid645-08-976 % similar Veratric acid93-07-273 % similar Apocynin498-02-267 % similar 3-Methoxy-4-methylbenzoic acid7151-68-067 % similar 3-Hydroxy-4,5-dimethoxybenzoic acid1916-08-165 % similar 3-O-Methylgallic acid3934-84-765 % similar Methyl vanillate3943-74-665 % similar 4-Fluoro-3-methoxybenzoic acid82846-18-265 % similar

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

Same formula

3,4-Dihydroxyphenylacetic acid102-32-9 5-(Acetoxymethyl)-2-furaldehyde10551-58-3 4-Hydroxymandelic acid1198-84-1 (4-Hydroxyphenoxy)acetic acid1878-84-8 Methyl 3,4-dihydroxybenzoate2150-43-8 3,5-Dihydroxybenzoic acid methyl ester2150-44-9 Methyl 2,6-dihydroxybenzoate2150-45-0 Methyl 2,5-dihydroxybenzoate2150-46-1

Elsewhere

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