chempirical

Ethyl alpha-benzylacetoacetate

C13H16O3CAS 620-79-1220.27 g/mol

Open in Covalent MOL file
OOO
EsterKetone

Properties

Molecular formula
C13H16O3
Molar mass
220.27 g/mol
Exact mass
220.1099 Da
Density
1.033–1.037 g/mL
Boiling point
276 °C
logP
2.00Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
5

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
620-79-1
SMILES
CCOC(=O)C(Cc1ccccc1)C(C)=O
InChIKey
XDWQYMXQMNUWID-UHFFFAOYSA-N
InChI
InChI=1S/C13H16O3/c1-3-16-13(15)12(10(2)14)9-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3

Weigh it out

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

Names and synonyms

14 names · show all
  • Ethyl 2-benzylacetoacetate
  • Benzenepropanoic acid, α-acetyl-, ethyl ester
  • Hydrocinnamic acid, α-acetyl-, ethyl ester
  • Ethyl 2-acetyl-3-phenylpropionate
  • Ethyl α-acetylhydrocinnamate
  • Ethyl α-benzylacetoacetate
  • Ethyl 2-benzylacetylacetate
  • Ethyl 2-benzyl-3-oxobutanoate
  • Ethyl 2-acetyl-3-phenylpropanoate
  • Ethyl 2-benzyl-3-oxobutyrate
  • α-Acetylbenzenepropanoic acid ethyl ester
  • NSC 60581
  • 2-Benzyl-3-oxobutanoic acid ethyl ester
  • 2-Benzyl-3-oxo-butyric acid ethyl ester

Work with Ethyl alpha-benzylacetoacetate

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

1,3-Diethyl 2-(phenylmethyl)propanedioate607-81-880 % similar 1,3-Diethyl 2-(2-phenylethyl)propanedioate6628-68-864 % similar Ethyl α-acetylbenzeneacetate5413-05-861 % similar Ethyl 2-ethylacetoacetate607-97-658 % similar Phenylalanine ethyl ester hydrochloride3182-93-257 % similar H-D-Phe-oet hcl63060-94-657 % similar Diethyl 2-acetylsuccinate1115-30-654 % similar Diethyl phenylmalonate83-13-653 % similar

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

Same formula

Alpha-Cyclopentylmandelic acid427-49-6 cis-3-Hexenyl salicylate65405-77-8 3-Cyclopentyloxy-4-methoxybenzaldehyde67387-76-2 ζ-Oxobenzeneheptanoic acid7472-43-7 1,1-Dimethylethyl 4-ethenylphenyl carbonate87188-51-0

Elsewhere

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