Methyl acetoacetate

C5H8O3CAS 105-45-3116.12 g/mol

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EsterKetone

Properties

Molecular formula
C5H8O3
Molar mass
116.12 g/mol
Exact mass
116.0473 Da
Density
1.0762 g/mL (at 20 °C)
Melting point
27–28 °C
Boiling point
171.7 °C
Flash point
77 °C (closed cup)
Water solubility
miscible
logP
0.14Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Harmonised EU classification (CLP Annex VI, index 607-137-00-0), via PubChem.

Precautionary statements

P264+P265, P280, P305+P351+P338, P337+P317

Identifiers

CAS number
105-45-3
SMILES
COC(=O)CC(C)=O
InChIKey
WRQNANDWMGAFTP-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3

Weigh it out

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

Names and synonyms

9 names
  • Butanoic acid, 3-oxo-, methyl ester
  • Acetoacetic acid, methyl ester
  • Methyl acetylacetate
  • Methyl 3-oxobutyrate
  • Methyl 3-oxobutanoate
  • 3-Oxobutanoic acid methyl ester
  • 3-Oxobutyric acid methyl ester
  • Acetoacetate methyl ester
  • Methyl 2-acetoacetate

Work with Methyl 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

Dimethyl malonate108-59-867 % similar Methyl levulinate624-45-364 % similar 1,5-Dimethyl 3-oxopentanedioate1830-54-258 % similar 2-Methoxyethyl 3-oxobutanoate22502-03-057 % similar Ethyl acetoacetate141-97-956 % similar tert-Butyl acetoacetate1694-31-154 % similar Methyl acetopyruvate20577-61-154 % similar Isopropyl acetoacetate542-08-554 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Levulinic acid123-76-2 Methyl 4-oxobutanoate13865-19-5 Tetrahydro-2-furoic acid16874-33-2 Alpha-ketovaleric acid1821-02-9 3-Hydroxycyclobutanecarboxylic acid194788-10-8 3-Methyl-3-oxetanecarboxylic Acid28562-68-7 (S)-5-Hydroxymethyldihydrofuran-2-one32780-06-6 3-Oxo-propionic acid ethyl ester34780-29-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook