chempirical

Methyl 2-acetyl-3-oxobutanoate

C7H10O4CAS 4619-66-3158.15 g/mol

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EsterKetone

Properties

Molecular formula
C7H10O4
Molar mass
158.15 g/mol
Exact mass
158.0579 Da
Boiling point
87–89 °C (at 11 Torr)
logP
-0.05Crippen estimate
Polar surface area
60.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
3

Identifiers

CAS number
4619-66-3
SMILES
COC(=O)C(C(C)=O)C(C)=O
InChIKey
UHCPCQYUMVLUKU-UHFFFAOYSA-N
InChI
InChI=1S/C7H10O4/c1-4(8)6(5(2)9)7(10)11-3/h6H,1-3H3

Weigh it out

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

Names and synonyms

7 names
  • Butanoic acid, 2-acetyl-3-oxo-, methyl ester
  • Acetoacetic acid, 2-acetyl-, methyl ester
  • Methyl diacetoacetate
  • Methyl diacetylacetate
  • Methyl 2-acetylacetoacetate
  • 2-Acetyl-3-oxobutanoic acid methyl ester
  • 2-Acetyl-3-oxo-butyric acid methyl ester

Work with Methyl 2-acetyl-3-oxobutanoate

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

Methyl 2-chloroacetoacetate4755-81-159 % similar 1,4-Dimethyl 2-acetylbutanedioate10420-33-452 % similar Methyl isobutyrate547-63-748 % similar Dimethyl methylmalonate609-02-948 % similar Methyl dichloroacetate116-54-146 % similar Dimethyl (2S,3S)-2,3-dihydroxybutanedioate13171-64-746 % similar Methyl cyclopropanecarboxylate2868-37-346 % similar Dimethyl chloromalonate28868-76-046 % similar

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

Same formula

trans-1,2-Cyclopentanedicarboxylic acid1461-97-8 2,2,5-Trimethyl-1,3-dioxane-4,6-dione3709-18-0 1,3-Cyclopentanedicarboxylic acid4056-78-4 Succinylacetone51568-18-4 Ethyl 2,4-dioxovalerate615-79-2 Dimethyl itaconate617-52-7 Dimethyl 1,1-cyclopropanedicarboxylate6914-71-2 Allylidene diacetate869-29-4

Elsewhere

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