chempirical

2,4,5-Trimethylbenzoic acid

C10H12O2CAS 528-90-5164.20 g/mol

Open in Covalent MOL file
OOH
Carboxylic acid

Properties

Molecular formula
C10H12O2
Molar mass
164.20 g/mol
Exact mass
164.0837 Da
Density
1.21 g/mL
Melting point
148–149 °C
Boiling point
193–206 °C (at 33 Torr)
logP
2.31Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Identifiers

CAS number
528-90-5
SMILES
Cc1cc(C)c(C(=O)O)cc1C
InChIKey
QENJZWZWAWWESF-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O2/c1-6-4-8(3)9(10(11)12)5-7(6)2/h4-5H,1-3H3,(H,11,12)

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

Names and synonyms

3 names
  • Benzoic acid, 2,4,5-trimethyl-
  • Durylic acid
  • NSC 147400

Work with 2,4,5-Trimethylbenzoic 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

4,5-Difluoro-2-methylbenzoic acid183237-86-766 % similar 2,5-Dimethylbenzoic acid610-72-060 % similar 2,4-Dimethylbenzoic acid611-01-860 % similar 5-Iodo-2-methylbenzoic acid54811-38-058 % similar 4-Hydroxy-2-methylbenzoic acid578-39-258 % similar 4-Amino-2-methylbenzoic acid2486-75-156 % similar 5-Amino-2-methylbenzoic acid2840-04-256 % similar 5-Fluoro-2-methylbenzoic acid33184-16-656 % similar

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

Same formula

4′-Hydroxybutyrophenone1009-11-6 Ethyl phenylacetate101-97-3 Methyl 3-phenylpropionate103-25-3 Phenethyl acetate103-45-7 Ethyl 3-methylbenzoate120-33-2 1-(4-Methoxyphenyl)-1-propanone121-97-1 Benzyl propionate122-63-4 4-Methoxyphenylacetone122-84-9

Elsewhere

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