chempirical

Calcium levulinate

C10H14CaO6CAS 591-64-0270.29 g/mol

Open in Covalent MOL file
OO−OOO−OCa2+
Carboxylic acidKetone

Properties

Molecular formula
C10H14CaO6
Molar mass
270.29 g/mol
Exact mass
270.0416 Da
Melting point
125 °C
logP
0.06Crippen estimate
Polar surface area
54.4 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
591-64-0
SMILES
CC(=O)CCC([O-])=O.CC(=O)CCC([O-])=O.[Ca+2]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

Weigh it out

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

Names and synonyms

11 names
  • Pentanoic acid, 4-oxo-, calcium salt (2:1)
  • Levulinic acid, calcium salt
  • Pentanoic acid, 4-oxo-, calcium salt
  • 4-Oxopentanoic acid calcium salt
  • Flanthin
  • Laevucalcin
  • Levucal
  • Levulin calcio
  • Mil-u-cal
  • Calcium-diasporal
  • Calcium pharmacon

Work with Calcium 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 Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Levulinic acid123-76-2Free acid Sodium levulinate19856-23-6Salt

Similar compounds

Calcium butyrate5743-36-256 % similar Hexane-2,5-dione110-13-455 % similar Calcium 2-oxoglutarate71686-01-650 % similar Calcium stearate1592-23-048 % similar 3-Oxobutanoic acid lithium salt3483-11-248 % similar Calcium propanoate4075-81-448 % similar Disodium succinate150-90-348 % similar Calcium glycinate35947-07-043 % similar

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

Same formula

α-Ketovaline calcium salt51828-94-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook