chempirical

p-Tolylacetic acid methyl ester

C10H12O2CAS 23786-13-2164.20 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C10H12O2
Molar mass
164.20 g/mol
Exact mass
164.0837 Da
Melting point
60–60.5 °C
Boiling point
76–78 °C (at 0.3 Torr)
logP
1.71Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
23786-13-2
SMILES
COC(=O)Cc1ccc(C)cc1
InChIKey
LSAGWGNECLEVPE-UHFFFAOYSA-N
InChI
InChI=1S/C10H12O2/c1-8-3-5-9(6-4-8)7-10(11)12-2/h3-6H,7H2,1-2H3

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Names and synonyms

8 names
  • Benzeneacetic acid, 4-methyl-, methyl ester
  • Acetic acid, p-tolyl-, methyl ester
  • Methyl 4-methylbenzeneacetate
  • Methyl (p-methylphenyl)acetate
  • Methyl p-tolylacetate
  • (4-Methylphenyl)acetic acid methyl ester
  • Methyl (4-methylphenyl)acetate
  • Methyl 2-(4-methylphenyl)acetate

Work with p-Tolylacetic acid methyl ester

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

Methyl phenylacetate101-41-767 % similar Methyl (4-hydroxyphenyl)acetate14199-15-666 % similar Methyl 4-methoxybenzeneacetate23786-14-366 % similar Methyl (4-bromophenyl)acetate41841-16-166 % similar Methyl 4-chlorobenzeneacetate52449-43-166 % similar Ethyl p-tolylacetate14062-19-264 % similar Methyl 4-pyridineacetate29800-89-363 % similar Methyl P-tert-butylphenylacetate3549-23-362 % 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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