Ethyl α-acetylbenzeneacetate

C12H14O3CAS 5413-05-8206.24 g/mol

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EsterKetone

Properties

Molecular formula
C12H14O3
Molar mass
206.24 g/mol
Exact mass
206.0943 Da
Density
1.096 g/mL (at 21 °C)
Boiling point
144.5–145.5 °C (at 5 Torr)
logP
1.92Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
4

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
5413-05-8
SMILES
CCOC(=O)C(C(C)=O)c1ccccc1
InChIKey
PWRUKIPYVGHRFL-UHFFFAOYSA-N
InChI
InChI=1S/C12H14O3/c1-3-15-12(14)11(9(2)13)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3

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Names and synonyms

9 names
  • 3-Oxo-2-phenylbutyric acid ethyl ester
  • Benzeneacetic acid, α-acetyl-, ethyl ester
  • Acetoacetic acid, 2-phenyl-, ethyl ester
  • Acetoacetic acid, phenyl-, ethyl ester
  • Ethyl 2-phenylacetoacetate
  • Ethyl α-phenylacetoacetate
  • NSC 6389
  • Ethyl 3-oxo-2-phenylbutanoate
  • Ethyl acetylphenylacetate

Reactions

Work with Ethyl α-acetylbenzeneacetate

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

Diethyl phenylmalonate83-13-679 % similar Methyl 2-phenylacetoacetate16648-44-565 % similar Ethyl 3-phenylglycidate121-39-162 % similar Ethyl alpha-benzylacetoacetate620-79-161 % similar 3-Phenyl-2,4-pentanedione5910-25-861 % similar Ethyl α-chlorobenzeneacetate4773-33-561 % similar (-)-Ethyl mandelate10606-72-159 % similar L-(+)-Mandelic acid ethyl ester13704-09-159 % 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 4-(3-oxopropyl)benzoate151864-81-2 Ethyl methoxycinnamate24393-56-4 3-Oxo-3-P-tolyl-propionic acid ethyl ester27835-00-3 3-Oxo-3-M-tolyl-propionic acid ethyl ester33166-79-9 4-(p-Acetoxyphenyl)-2-butanone3572-06-3 5-Benzoylvaleric acid4144-62-1 Benzyl 3-hydroxycyclobutane-1-carboxylate480449-99-8

Elsewhere

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