Calcium 4-methyl-2-hydroxypentanoate

C12H22CaO6CAS 93778-33-7302.38 g/mol

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OHO−OOHO−OCa2+
AlcoholCarboxylic acid

Properties

Molecular formula
C12H22CaO6
Molar mass
302.38 g/mol
Exact mass
302.1042 Da
logP
0.10Crippen estimate
Polar surface area
57.5 Ų
H-bond donors / acceptors
2 / 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
93778-33-7
SMILES
CC(C)CC(O)C([O-])=O.CC(C)CC(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

2 names
  • Pentanoic acid, 2-hydroxy-4-methyl-, calcium salt (2:1)
  • Pentanoic acid, 2-hydroxy-4-methyl-, calcium salt (2:1), (±)-

Work with Calcium 4-methyl-2-hydroxypentanoate

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.

2-Hydroxyisocaproic acid498-36-2Free acid L-Leucic acid13748-90-8Free acid, defined stereoisomer

Similar compounds

Calcium malate17482-42-755 % similar Methionine hydroxy analog-calcium4857-44-753 % similar Calcium L-lactate28305-25-152 % similar Calcium lactate814-80-252 % similar Sodium α-hydroxybutyrate5094-24-647 % similar Calcium lactate pentahydrate5743-47-547 % similar Calcium tartrate3164-34-947 % similar Calcium saccharate5793-88-444 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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