chempirical

Butyl acetoacetate

C8H14O3CAS 591-60-6158.20 g/mol

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Properties

Molecular formula
C8H14O3
Molar mass
158.20 g/mol
Exact mass
158.0943 Da
Density
0.9761 g/mL (at 25 °C)
Melting point
−35.6 °C
Boiling point
90 °C (at 11 Torr)
logP
1.31Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
5

Identifiers

CAS number
591-60-6
SMILES
CCCCOC(=O)CC(C)=O
InChIKey
REIYHFWZISXFKU-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O3/c1-3-4-5-11-8(10)6-7(2)9/h3-6H2,1-2H3

Weigh it out

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

Names and synonyms

7 names
  • Butanoic acid, 3-oxo-, butyl ester
  • Acetoacetic acid, butyl ester
  • Butyl 3-oxobutanoate
  • Butyl 3-oxobutyrate
  • n-Butyl acetoacetate
  • 3-Oxobutanoic acid butyl ester
  • NSC 97211

Work with Butyl 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

Butyl levulinate2052-15-573 % similar Dibutyl succinate141-03-764 % similar Dibutyl adipate105-99-762 % similar Butyl butyrate109-21-762 % similar Butyl propionate590-01-262 % similar Butyl valerate591-68-462 % similar Dibutyl sebacate109-43-360 % similar Dibutyl azelate2917-73-960 % similar

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

Same formula

Butyric anhydride106-31-0 Ethyl 5-oxohexanoate13984-57-1 tert-Butyl acetoacetate1694-31-1 Methyl 4-hydroxycyclohexanecarboxylate17449-76-2 Ethoxyethyl methacrylate2370-63-0 Ethyl 3-oxohexanoate3249-68-1 Methyl 3-oxoheptanoate39815-78-6 Methyl 4,4-dimethyl-3-oxopentanoate55107-14-7

Elsewhere

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