chempirical

Benzyl acetoacetate

C11H12O3CAS 5396-89-4192.21 g/mol

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EsterKetone

Properties

Molecular formula
C11H12O3
Molar mass
192.21 g/mol
Exact mass
192.0786 Da
Boiling point
97 °C (at 12 Torr)
logP
1.71Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
4

Identifiers

CAS number
5396-89-4
SMILES
CC(=O)CC(=O)OCc1ccccc1
InChIKey
WOFAGNLBCJWEOE-UHFFFAOYSA-N
InChI
InChI=1S/C11H12O3/c1-9(12)7-11(13)14-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

Weigh it out

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

Names and synonyms

10 names
  • Butanoic acid, 3-oxo-, phenylmethyl ester
  • Acetoacetic acid, benzyl ester
  • Benzyl acetylacetate
  • Benzyl 3-oxobutanoate
  • Phenylmethyl 3-oxobutanoate
  • 3-Oxobutanoic acid phenylmethyl ester
  • NSC 4391
  • 3-Oxobutanoic acid benzyl ester
  • Benzyl 3-oxobutyrate
  • 3-Oxobutyric acid benzyl ester

Work with Benzyl acetoacetate

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

Dibenzyl malonate15014-25-273 % similar Dibenzyl succinate103-43-563 % similar Benzyl propionate122-63-462 % similar 1-(Phenylmethyl) propanedioate40204-26-061 % similar (4-Nitrophenyl)methyl 3-oxobutanoate61312-84-361 % similar Benzyl phenylacetate102-16-961 % similar Benzyl butyrate103-37-758 % similar Phenylmethyl 2-chloroacetate140-18-157 % similar

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

Same formula

Dehydrozingerone1080-12-2 Helional1205-17-0 Ethyl 3-phenylglycidate121-39-1 (3-Methoxyphenyl)methyl 2-propenoate144261-46-1 δ-Oxobenzenepentanoic acid1501-05-9 1-(4-Methoxyphenyl)cyclopropanecarboxylic acid16728-01-1 5,6-Dimethoxy-1-indanone2107-69-9 4-(4-Methylphenyl)-4-oxobutanoic acid4619-20-9

Elsewhere

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