chempirical

tert-Butyl acetoacetate

C8H14O3CAS 1694-31-1158.20 g/mol

Open in Covalent MOL file
OOO
EsterKetone

Properties

Molecular formula
C8H14O3
Molar mass
158.20 g/mol
Exact mass
158.0943 Da
Density
0.9698 g/mL (at 25 °C)
Melting point
212–213 °C
Boiling point
71.5 °C (at 11 Torr)
logP
1.31Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Identifiers

CAS number
1694-31-1
SMILES
CC(=O)CC(=O)OC(C)(C)C
InChIKey
JKUYRAMKJLMYLO-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O3/c1-6(9)5-7(10)11-8(2,3)4/h5H2,1-4H3

Weigh it out

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

Names and synonyms

11 names
  • Butanoic acid, 3-oxo-, 1,1-dimethylethyl ester
  • Acetoacetic acid, tert-butyl ester
  • tert-Butyl 3-oxobutyrate
  • 1,1-Dimethylethyl acetoacetate
  • tert-Butyl 3-oxobutanoate
  • tert-Butyl acetylacetonate
  • 3-Oxobutanoic acid 1,1-dimethylethyl ester
  • NSC 42869
  • 3-Oxobutyric acid tert-butyl ester
  • tert-Butyl acetylacetate
  • Lonza TBAA

Reactions

Work with tert-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

1-(1,1-Dimethylethyl) 3-methyl propanedioate42726-73-859 % similar Mono-tert-butyl malonate40052-13-957 % similar Methyl acetoacetate105-45-354 % similar tert-Butyl propionate20487-40-554 % similar tert-Butyl chloroacetate107-59-552 % similar tert-Butyl bromoacetate5292-43-352 % similar Isopropyl acetoacetate542-08-548 % similar tert-Butyl cyanoacetate1116-98-947 % similar

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

Same formula

Butyric anhydride106-31-0 Ethyl 5-oxohexanoate13984-57-1 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 Butyl acetoacetate591-60-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook