chempirical

o-Tolylacetic acid ethyl ester

C11H14O2CAS 40291-39-2178.23 g/mol

Open in Covalent MOL file
OO
Ester

Properties

Molecular formula
C11H14O2
Molar mass
178.23 g/mol
Exact mass
178.0994 Da
Density
0.9988 g/mL (at 25 °C)
Boiling point
76–77 °C (at 3 Torr)
logP
2.10Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Identifiers

CAS number
40291-39-2
SMILES
CCOC(=O)Cc1ccccc1C
InChIKey
HTDQOYWJDUMNHX-UHFFFAOYSA-N
InChI
InChI=1S/C11H14O2/c1-3-13-11(12)8-10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3

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Names and synonyms

6 names
  • Benzeneacetic acid, 2-methyl-, ethyl ester
  • Acetic acid, o-tolyl-, ethyl ester
  • Ethyl o-tolylacetate
  • Ethyl (2-methylphenyl)acetate
  • Ethyl 2-methylbenzeneacetate
  • NSC 78459

Work with o-Tolylacetic acid ethyl 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

Ethyl phenylacetate101-97-360 % similar Ethyl 2-(2-methylphenoxy)acetate93917-68-159 % similar Ethyl 2-methyl-β-oxobenzenepropanoate51725-82-757 % similar Ethyl 1H-indole-3-acetate778-82-555 % similar Ethyl p-tolylacetate14062-19-253 % similar Ethyl 2-thienylacetate57382-97-553 % similar Ethyl 2-methylbenzoate87-24-153 % similar 3-Isochromanone4385-35-751 % 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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