chempirical

Methyl levulinate

C6H10O3CAS 624-45-3130.14 g/mol

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Properties

Molecular formula
C6H10O3
Molar mass
130.14 g/mol
Exact mass
130.0630 Da
Density
1.0511 g/mL (at 20 °C)
Melting point
237 °C
Boiling point
196 °C
logP
0.53Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Identifiers

CAS number
624-45-3
SMILES
COC(=O)CCC(C)=O
InChIKey
UAGJVSRUFNSIHR-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O3/c1-5(7)3-4-6(8)9-2/h3-4H2,1-2H3

Weigh it out

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

Names and synonyms

9 names
  • Pentanoic acid, 4-oxo-, methyl ester
  • Levulinic acid, methyl ester
  • Methyl 4-oxopentanoate
  • Methyl levulate
  • 4-Oxopentanoic acid methyl ester
  • Methyl 4-oxovalerate
  • Methyl β-acetylpropionate
  • NSC 24874
  • 4-Oxovaleric acid methyl ester

Work with Methyl levulinate

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 succinate106-65-071 % similar Methyl acetoacetate105-45-364 % similar Rhodasolv RPDE NA95481-62-263 % similar Dimethyl glutarate1119-40-061 % similar Dimethyl adipate627-93-058 % similar Hexane-2,5-dione110-13-457 % similar Ethyl levulinate539-88-857 % similar 1,12-Dimethyl dodecanedioate1731-79-956 % 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

PubChem CAS Common Chemistry NIST WebBook