chempirical

Ethyl 2-methyl-β-oxobenzenepropanoate

C12H14O3CAS 51725-82-7206.24 g/mol

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Properties

Molecular formula
C12H14O3
Molar mass
206.24 g/mol
Exact mass
206.0943 Da
Boiling point
103–105 °C (at 0.4 Torr)
logP
2.13Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
4

Identifiers

CAS number
51725-82-7
SMILES
CCOC(=O)CC(=O)c1ccccc1C
InChIKey
UNULPFKXRJPSCO-UHFFFAOYSA-N
InChI
InChI=1S/C12H14O3/c1-3-15-12(14)8-11(13)10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3

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Names and synonyms

9 names
  • Benzenepropanoic acid, 2-methyl-β-oxo-, ethyl ester
  • Ethyl 2-methylbenzoylacetate
  • Ethyl o-methylbenzoylacetate
  • Ethyl o-toluoylacetate
  • Ethyl 3-(2-methylphenyl)-3-oxopropanoate
  • Ethyl 2-(2-methylbenzoyl)acetate
  • Ethyl 3-oxo-3-(o-tolyl)propanoate
  • 3-(2-Methylphenyl)-3-oxopropanoic acid ethyl ester
  • 3-Oxo-3-o-tolyl-propionic acid ethyl ester

Work with Ethyl 2-methyl-β-oxobenzenepropanoate

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 benzoylacetate94-02-063 % similar Ethyl 2-methylbenzoate87-24-161 % similar o-Tolylacetic acid ethyl ester40291-39-257 % similar Ethyl 2-(2-methylphenoxy)acetate93917-68-155 % similar Ethyl 2,4,5-trifluoro-β-oxobenzenepropanoate98349-24-753 % similar Ethyl 3-(4-pyridyl)-3-oxopropionate26377-17-352 % similar Ethyl 4-fluoro-β-oxobenzenepropanoate1999-00-451 % similar Ethyl 4-bromo-β-oxobenzenepropanoate26510-95-251 % similar

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

Same formula

3,4-Dihydro-6,7-dimethoxy-1(2H)-naphthalenone13575-75-2 Ethyl (E)-4-methoxycinnamate24393-56-4 4-(P-Acetoxyphenyl)-2-butanone3572-06-3 5-Benzoylvaleric acid4144-62-1 Ethyl α-acetylbenzeneacetate5413-05-8 Ethyl α-oxobenzenebutanoate64920-29-2 Ethyl methylphenylglycidate77-83-8 Acetyleugenol93-28-7

Elsewhere

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