chempirical

Methyl 3-oxopentanoate

C6H10O3CAS 30414-53-0130.14 g/mol

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Properties

Molecular formula
C6H10O3
Molar mass
130.14 g/mol
Exact mass
130.0630 Da
Boiling point
73–76 °C (at 16 Torr)
logP
0.53Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Identifiers

CAS number
30414-53-0
SMILES
CCC(=O)CC(=O)OC
InChIKey
XJMIXEAZMCTAGH-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O3/c1-3-5(7)4-6(8)9-2/h3-4H2,1-2H3

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Names and synonyms

9 names
  • Pentanoic acid, 3-oxo-, methyl ester
  • Valeric acid, 3-oxo-, methyl ester
  • Methyl β-ketovalerate
  • Methyl propionylacetate
  • Methyl 3-oxovalerate
  • 3-Oxopentanoic acid methyl ester
  • Methyl propanoylacetate
  • 3-Oxovaleric acid methyl ester
  • Methyl oxovalerate

Work with Methyl 3-oxopentanoate

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

1,5-Dimethyl 3-oxopentanedioate1830-54-274 % similar Methyl 3-oxohexanoate30414-54-164 % similar Dimethyl 3-oxohexanedioate5457-44-363 % similar Methyl propionate554-12-163 % similar Dimethyl malonate108-59-861 % similar Methyl 4-chloroacetoacetate32807-28-661 % similar Methyl 4-methoxyacetoacetate41051-15-461 % similar Ethyl 3-oxopentanoate4949-44-461 % similar

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

Same formula

Ethyl 2-(hydroxymethyl)-2-propenoate10029-04-6 Ethyl (2S)-2-oxiraneacetate112083-63-3 Propionic anhydride123-62-6 3-(2-Propyn-1-yloxy)-1,2-propanediol13580-38-6 2-Hydroxyadipaldehyde141-31-1 Ethyl acetoacetate141-97-9 (±)-3-Methyl-2-oxovaleric acid1460-34-0 Ethyl 2-oxobutanoate15933-07-0

Elsewhere

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