chempirical

Ethyl protocatechuate

C9H10O4CAS 3943-89-3182.17 g/mol

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OOOHOH
EsterPhenol

Properties

Molecular formula
C9H10O4
Molar mass
182.17 g/mol
Exact mass
182.0579 Da
Melting point
129–130 °C
logP
1.27Crippen estimate
Polar surface area
66.8 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
2

Identifiers

CAS number
3943-89-3
SMILES
CCOC(=O)c1ccc(O)c(O)c1
InChIKey
KBPUBCVJHFXPOC-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O4/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5,10-11H,2H2,1H3

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Names and synonyms

6 names
  • NSC 86130
  • Benzoic acid, 3,4-dihydroxy-, ethyl ester
  • Protocatechuic acid, ethyl ester
  • 3,4-Dihydroxybenzoic acid ethyl ester
  • Ethyl 3,4-dihydroxybenzoate
  • NSC 619681

Work with Ethyl protocatechuate

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

Ethyl vanillate617-05-073 % similar Ethyl gallate831-61-871 % similar Diethyl terephthalate636-09-967 % similar 4-Hydroxy-3-nitrobenzoic acid ethyl ester19013-10-666 % similar Ethylparaben120-47-865 % similar 1,3-Diethyl 1,3-benzenedicarboxylate636-53-364 % similar Ethyl 3-hydroxybenzoate7781-98-862 % similar Methyl 3,4-dihydroxybenzoate2150-43-862 % similar

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

Same formula

4-Methoxymandelic acid10502-44-0 Dihydrocaffeic acid1078-61-1 3-Hydroxy-4-methoxybenzeneacetic acid1131-94-8 3,5-Dimethoxybenzoic acid1132-21-4 5-Norbornene-2-endo,3-exo-dicarboxylic acid1200-88-0 Syringaldehyde134-96-3 2,6-Dimethoxybenzoic acid1466-76-8 2,3-Dimethoxybenzoic acid1521-38-6

Elsewhere

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