3,4-Diethoxybenzeneacetic acid

C12H16O4CAS 38464-04-9224.26 g/mol

Open in Covalent MOL file
OOOHO
Carboxylic acidEther

Properties

Molecular formula
C12H16O4
Molar mass
224.26 g/mol
Exact mass
224.1049 Da
Melting point
79–80 °C
logP
2.11Crippen estimate
Polar surface area
55.8 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
6

Hazards

Warning
Irritant (GHS07)

Aggregated from 4 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
38464-04-9
SMILES
CCOc1ccc(CC(=O)O)cc1OCC
InChIKey
FIKUHWAANCXBGJ-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O4/c1-3-15-10-6-5-9(8-12(13)14)7-11(10)16-4-2/h5-7H,3-4,8H2,1-2H3,(H,13,14)

Weigh it out

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

Names and synonyms

4 names
  • Benzeneacetic acid, 3,4-diethoxy-
  • Acetic acid, (3,4-diethoxyphenyl)-
  • 3,4-Diethoxyphenylacetic acid
  • 2-(3,4-Diethoxyphenyl)acetic acid

Work with 3,4-Diethoxybenzeneacetic 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

4-Ethoxy-3-methoxybenzeneacetic acid120-13-884 % similar 3-Ethoxy-4-hydroxybenzeneacetic acid80018-50-476 % similar 1,3-Benzodioxole-5-acetic acid2861-28-174 % similar 3-Ethoxy-4-(ethoxycarbonyl)benzeneacetic acid99469-99-569 % similar 4-Ethoxybenzeneacetic acid4919-33-965 % similar (3,4-Dimethoxyphenyl)acetic acid93-40-363 % similar 2,3-Dihydro-5-benzofuranacetic acid69999-16-260 % similar 2-Ethoxyphenylacetic acid70289-12-257 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Hydroxy-4′-(2-hydroxyethoxy)-2-methylpropiophenone106797-53-9 Benzo-12-crown-414174-08-4 Ethyl 3,4-dimethoxybenzeneacetate18066-68-7 Pogostone23800-56-8 2-Phenyl-1,3-dioxane-5,5-dimethanol2425-41-4 1,3-Adamantanedicarboxylic acid39269-10-8 Olivetolic acid491-72-5 Ethyl 3-(4-hydroxy-3-methoxyphenyl)propionate61292-90-8

Elsewhere

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