chempirical

3,5-Dimethylbenzoic acid

C9H10O2CAS 499-06-9150.18 g/mol

Open in Covalent MOL file
OOH
Carboxylic acid

Properties

Molecular formula
C9H10O2
Molar mass
150.18 g/mol
Exact mass
150.0681 Da
Melting point
171.1 °C
logP
2.00Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Identifiers

CAS number
499-06-9
SMILES
Cc1cc(C)cc(C(=O)O)c1
InChIKey
UMVOQQDNEYOJOK-UHFFFAOYSA-N
InChI
InChI=1S/C9H10O2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3,(H,10,11)

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Names and synonyms

3 names
  • Benzoic acid, 3,5-dimethyl-
  • Mesitylenic acid
  • NSC 37562

Work with 3,5-Dimethylbenzoic 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

Uvitic acid499-49-091 % similar 3-Fluoro-5-methylbenzoic acid518070-19-471 % similar M-Toluic acid99-04-764 % similar Trimesic acid554-95-064 % similar 5-Methylnicotinic acid3222-49-962 % similar P-Toluic acid99-94-562 % similar 3,5-Dihydroxy-4-methylbenzoic acid28026-96-255 % similar 2,6-Dihydroxy-4-methylbenzoic acid480-67-155 % similar

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

Same formula

Acetanisole100-06-1 4-Ethoxybenzaldehyde10031-82-0 Methyl phenylacetate101-41-7 (2,3-Dihydro-1-benzofuran-5-yl)methanol103262-35-7 2-Phenylethyl formate104-62-1 Hydroxychavicol1126-61-0 3-Methylphenyl acetate122-46-3 Phenyl glycidyl ether122-60-1

Elsewhere

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