chempirical

Isovanillic acid

C8H8O4CAS 645-08-9168.15 g/mol

Open in Covalent MOL file
OOOHHO
Carboxylic acidEtherPhenol

Properties

Molecular formula
C8H8O4
Molar mass
168.15 g/mol
Exact mass
168.0423 Da
Melting point
154–155 °C
logP
1.10Crippen estimate
Polar surface area
66.8 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
2

Identifiers

CAS number
645-08-9
SMILES
COc1ccc(C(=O)O)cc1O
InChIKey
LBKFGYZQBSGRHY-UHFFFAOYSA-N
InChI
InChI=1S/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(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

6 names
  • Benzoic acid, 3-hydroxy-4-methoxy-
  • p-Anisic acid, 3-hydroxy-
  • 3-Hydroxy-4-methoxybenzoic acid
  • 3-Hydroxy-p-anisic acid
  • 5-Carboxy-2-methoxyphenol
  • 4-Methoxy-3-hydroxybenzoic acid

Work with Isovanillic 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

Veratric acid93-07-273 % similar 4-Methoxy-1,3-benzenedicarboxylic acid2206-43-169 % similar 3-Amino-4-methoxybenzoic acid2840-26-867 % similar 1-(3-Hydroxy-4-methoxyphenyl)ethanone6100-74-967 % similar 3-Hydroxy-4,5-dimethoxybenzoic acid1916-08-165 % similar 3-Chloro-4-methoxybenzoic acid37908-96-665 % similar 3-O-Methylgallic acid3934-84-765 % similar 3-Fluoro-4-methoxybenzoic acid403-20-365 % 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 Vanillic acid121-34-6 (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

Elsewhere

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