Pentanoic acid, 3-methyl-2-oxo-, calcium salt (2:1), (3S)-
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
- Stereocentres
- S, Sin SMILES atom order
Hazards
No GHS classification is on file for this compound. That is not evidence that it is harmless.
Identifiers
CAS number
51828-96-7SMILES
CC[C@H](C)C(=O)C([O-])=O.CC[C@H](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.
Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
2 names
- Pentanoic acid, 3-methyl-2-oxo-, calcium salt, (3S)-
- Pentanoic acid, 3-methyl-2-oxo-, calcium salt, (S)-
Work with Pentanoic acid, 3-methyl-2-oxo-, calcium salt (2:1), (3S)-
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.
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.