chempirical

Isobutyl acetoacetate

C8H14O3CAS 7779-75-1158.20 g/mol

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Properties

Molecular formula
C8H14O3
Molar mass
158.20 g/mol
Exact mass
158.0943 Da
Density
0.9697 g/mL (at 25 °C)
Melting point
177–179 °C
Boiling point
84.5 °C (at 11 Torr)
logP
1.16Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
4

Identifiers

CAS number
7779-75-1
SMILES
CC(=O)CC(=O)OCC(C)C
InChIKey
ZYXNLVMBIHVDRH-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O3/c1-6(2)5-11-8(10)4-7(3)9/h6H,4-5H2,1-3H3

Weigh it out

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

Names and synonyms

4 names
  • Butanoic acid, 3-oxo-, 2-methylpropyl ester
  • Acetoacetic acid, isobutyl ester
  • 2-Methylpropyl 3-oxobutanoate
  • Isobutyl 3-oxobutanoate

Work with Isobutyl 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

Isobutyl isovalerate589-59-359 % similar Diisobutyl adipate141-04-857 % similar Isobutyl propionate540-42-157 % similar Butyl acetoacetate591-60-656 % similar Isobutyl butyrate539-90-255 % similar Isopropyl acetoacetate542-08-555 % similar 2-Methoxyethyl 3-oxobutanoate22502-03-053 % similar Methyl acetoacetate105-45-350 % 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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