chempirical

Ethyl alpha-oxobenzenebutanoate

C12H14O3CAS 64920-29-2206.24 g/mol

Open in Covalent MOL file
OOO
EsterKetone

Properties

Molecular formula
C12H14O3
Molar mass
206.24 g/mol
Exact mass
206.0943 Da
Boiling point
256–258 °C
logP
1.75Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
5

Hazards

Warning
Irritant (GHS07)

Aggregated from 5 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
64920-29-2
SMILES
CCOC(=O)C(=O)CCc1ccccc1
InChIKey
STPXIOGYOLJXMZ-UHFFFAOYSA-N
InChI
InChI=1S/C12H14O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

12 names
  • Ethyl α-oxobenzenebutanoate
  • Benzenebutanoic acid, α-oxo-, ethyl ester
  • Ethyl 4-phenyl-2-oxobutanoate
  • Ethyl 4-phenyl-2-ketobutyrate
  • Ethyl 3-benzylpyruvate
  • Ethyl 4-phenyl-2-oxobutyrate
  • Ethyl benzylpyruvate
  • Ethyl 2-oxo-4-phenylbutanoate
  • 4-Phenyl-2-oxobutyric acid ethyl ester
  • 2-Oxo-4-phenylbutyric acid ethyl ester
  • Ethyl 2-oxo-4-phenylbutyrate
  • 2-Oxo-4-phenylbutanoic acid ethyl ester

Work with Ethyl alpha-oxobenzenebutanoate

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl 3-phenylpropanoate2021-28-563 % similar Ethyl 2-oxovalerate50461-74-056 % similar Ethyl benzoylformate1603-79-854 % similar Ethyl phenylacetate101-97-351 % similar Diethyl benzylidenemalonate5292-53-551 % similar Ethyl oxanilate1457-85-850 % similar Ethyl 2-oxobutanoate15933-07-050 % similar 1,3-Diethyl 2-(2-phenylethyl)propanedioate6628-68-850 % 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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