chempirical

2,4,6-Trimethylbenzeneacetic acid

C11H14O2CAS 4408-60-0178.23 g/mol

Open in Covalent MOL file
OOH
Carboxylic acid

Properties

Molecular formula
C11H14O2
Molar mass
178.23 g/mol
Exact mass
178.0994 Da
Melting point
172–172.5 °C
logP
2.24Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
2

Identifiers

CAS number
4408-60-0
SMILES
Cc1cc(C)c(CC(=O)O)c(C)c1
InChIKey
CQWMQAKKAHTCSC-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O2/c1-7-4-8(2)10(6-11(12)13)9(3)5-7/h4-5H,6H2,1-3H3,(H,12,13)

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Names and synonyms

8 names
  • Benzeneacetic acid, 2,4,6-trimethyl-
  • Acetic acid, mesityl-
  • 2,4,6-Trimethyl-α-toluic acid
  • 2,4,6-Trimethylphenylacetic acid
  • Mesitylacetic acid
  • NSC 11348
  • 2-(2,4,6-Trimethylphenyl)acetic acid
  • 2-Mesitylacetic acid

Reactions

Work with 2,4,6-Trimethylbenzeneacetic 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

2,5-Dimethylbenzeneacetic acid13612-34-557 % similar P-Tolylacetic acid622-47-952 % similar (3-Methylphenyl)acetic acid621-36-350 % similar 2-(2,4-Dimethylphenoxy)acetic acid13334-49-149 % similar (2-Methylphenyl)acetic acid644-36-049 % similar 2,4,6-Trimethylbenzyl alcohol4170-90-548 % similar 2,6-Dichlorophenylacetic acid6575-24-247 % similar 2-Fluoro-4-methylbenzeneacetic acid518070-28-546 % similar

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

Same formula

Benzyl isobutyrate103-28-6 Benzyl butyrate103-37-7 4-(4-Methoxyphenyl)-2-butanone104-20-1 1-Phenylethyl propionate120-45-6 Isobutyl benzoate120-50-3 2-Phenethyl propionate122-70-3 3-Phenylpropyl acetate122-72-5 Butyl benzoate136-60-7

Elsewhere

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