3-Hydroxy-4,5-dimethoxybenzoic acid

C9H10O5CAS 1916-08-1198.17 g/mol

Open in Covalent MOL file
OOOHOHO
Carboxylic acidEtherPhenol

Properties

Molecular formula
C9H10O5
Molar mass
198.17 g/mol
Exact mass
198.0528 Da
Melting point
194–195 °C
logP
1.11Crippen estimate
Polar surface area
76.0 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

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
1916-08-1
SMILES
COc1cc(C(=O)O)cc(O)c1OC
InChIKey
WFIBQVFJXGQICQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O5/c1-13-7-4-5(9(11)12)3-6(10)8(7)14-2/h3-4,10H,1-2H3,(H,11,12)
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 7.19 (d, J = 1.6 Hz, 1H), 7.12 (d, J = 1.6 Hz, 1H), 5.30 (br s, 1H), 3.80 (s, 3H), 3.80 (s, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 172.7, 146.7, 141.8, 137.8, 125.2, 110.5, 109.2, 56.0, 56.0.
[M + H]+
[M + H]+ Calcd for C9H11O5 199.0601
[M + Na]+
[M + Na]+ Calcd for C9H10NaO5 221.0420
[M − H]−
[M − H]− Calcd for C9H9O5 197.0455
Elemental analysis
Anal. Calcd for C9H10O5: C, 54.55; H, 5.09.

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Names and synonyms

7 names
  • Benzoic acid, 3-hydroxy-4,5-dimethoxy-
  • Veratric acid, 5-hydroxy-
  • Gallic acid, 3,4-dimethyl ether
  • 3,4-Dimethoxy-5-hydroxybenzoic acid
  • 5-Hydroxy-3,4-dimethoxybenzoic acid
  • NSC 19885
  • 3,4-O-Dimethylgallic acid

Work with 3-Hydroxy-4,5-dimethoxybenzoic 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

Eudesmic acid118-41-278 % similar 3-O-Methylgallic acid3934-84-772 % similar Methyl 3-hydroxy-4,5-dimethoxybenzoate83011-43-266 % similar Vanillic acid121-34-665 % similar Isovanillic acid645-08-965 % similar 3,5-Dimethoxy-4-methylbenzoic acid61040-81-161 % similar 4-Bromo-3,5-dimethoxybenzoic acid56518-42-459 % similar 4-Methoxy-3,5-dimethylbenzoic acid21553-46-857 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Vanillylmandelic acid2394-20-9 (±)-3-Hydroxy-4-methoxymandelic acid3695-24-7 Syringic acid530-57-4 Vanillylmandelic acid55-10-7 2-Hydroxy-4,5-dimethoxybenzoic acid5722-93-0 Furfurylidene diacetate613-75-2 Danshensu76822-21-4 Ethyl gallate831-61-8

Elsewhere

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