Calcium 3-methyl-2-oxopentanoate

C12H18CaO6CAS 66872-75-1298.35 g/mol

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

Properties

Molecular formula
C12H18CaO6
Molar mass
298.35 g/mol
Exact mass
298.0729 Da
logP
0.31Crippen 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.

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Identifiers

CAS number
66872-75-1
SMILES
CCC(C)C(=O)C([O-])=O.CCC(C)C(=O)C([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.

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Names and synonyms

5 names
  • Pentanoic acid, 3-methyl-2-oxo-, calcium salt (2:1)
  • Pentanoic acid, 3-methyl-2-oxo-, calcium salt, (±)-
  • Pentanoic acid, 3-methyl-2-oxo-, calcium salt
  • Calcium bis(3-methyl-2-oxopentanoate)
  • α-Keto-Isoleucine calcium

Work with Calcium 3-methyl-2-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

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.

(±)-3-Methyl-2-oxovaleric acid1460-34-0Free acid Pentanoic acid, 3-methyl-2-oxo-, calcium salt (2:1), (3S)-51828-96-7Defined stereoisomer

Similar compounds

α-Ketovaline calcium salt51828-94-557 % similar Sodium 3-methyl-2-oxobutanoate3715-29-542 % similar (±)-Methyl 2-methylbutanoate868-57-541 % similar Calcium oxalate (1:1)563-72-441 % similar 3-Methylpentan-2-one565-61-741 % similar 2-Methylbutanoic acid116-53-039 % similar (+)-2-Methylbutanoic acid1730-91-239 % similar 2-Methylbutanoic acid600-07-739 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Calcium α-ketoisocaproate51828-95-6

Elsewhere

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