chempirical

Isopropyl acetoacetate

C7H12O3CAS 542-08-5144.17 g/mol

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EsterKetone

Properties

Molecular formula
C7H12O3
Molar mass
144.17 g/mol
Exact mass
144.0786 Da
Density
0.9835 g/mL (at 25 °C)
Melting point
−27.3 °C
Boiling point
186 °C
logP
0.92Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Identifiers

CAS number
542-08-5
SMILES
CC(=O)CC(=O)OC(C)C
InChIKey
GVIIRWAJDFKJMJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O3/c1-5(2)10-7(9)4-6(3)8/h5H,4H2,1-3H3

Weigh it out

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

Names and synonyms

6 names
  • Butanoic acid, 3-oxo-, 1-methylethyl ester
  • Acetoacetic acid, isopropyl ester
  • Isopropyl 3-oxobutanoate
  • Isopropyl 3-oxobutyrate
  • 3-Oxobutanoic acid 1-methylethyl ester
  • 3-Oxobutanoic acid isopropyl ester

Work with Isopropyl 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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Diisopropyl malonate13195-64-771 % similar Diisopropyl succinate924-88-958 % similar Isobutyl acetoacetate7779-75-155 % similar Methyl acetoacetate105-45-354 % similar Isopropyl propionate637-78-554 % similar Diisopropyl adipate6938-94-954 % similar Isopropyl chloroacetate105-48-652 % similar Isopropyl bromoacetate29921-57-152 % similar

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

Same formula

Ethyl 3-ethoxy-2-propenoate1001-26-9 Methyl tetrahydropyran-4-carboxylate110238-91-0 4-(2-Hydroxypropoxy)-2-butyn-1-ol1606-79-7 Ethyl tetrahydrofuroate16874-34-3 4-Hydroxycyclohexanecarboxylic acid17419-81-7 Ethyl 3-methyl-2-oxobutanoate20201-24-5 4-Hydroxybutyl acrylate2478-10-6 Polyethylene glycol methyl ether methacrylate26915-72-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook