[(4-oxopentanoyl)oxy]calcio 4-oxopentanoate dihydrate

• ChemBase ID: 102898
• Molecular Formular: C10H18CaO8
• Molecular Mass: 306.32312
• Monoisotopic Mass: 306.06275852
• SMILES: O.O.CC(=O)CCC(=O)O[Ca]OC(=O)CCC(=O)C
• Canonical SMILES: O=C(O[Ca]OC(=O)CCC(=O)C)CCC(=O)C.O.O
• InChI: InChI=1S/2C5H8O3.Ca.2H2O/c2*1-4(6)2-3-5(7)8;;;/h2*2-3H2,1H3,(H,7,8);;2*1H2/q;;+2;;/p-2
• InChIKey: WQFDRFDIWAMOPA-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-oxopentanoyl)oxy]calcio 4-oxopentanoate dihydrate
• IUPAC Traditional name: calcium levulinate dihydrate
• Synonyms: β-Ketovaleric acid calcium salt; 4-Oxopentanoic acid calcium salt; Calcium levulinate dihydrate; LEVULINIC ACID CALCIUM SALT

Database IDs

• CAS Number: 591-64-0
• EC Number: 209-725-9
• PubChem SID: 162090213
• PubChem CID: 44134800

CALCULATED PROPERTIES

• Acid pKa: 17.38807
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.0648
• LogD (pH = 7.4): 0.0648
• Log P: 0.0648
• Molar Refractivity: 52.321 cm^3
• Polarizability: 23.714655 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: SA4000000

DETAILS

MP Biomedicals - 02105094

Calcium Salt
Dihydrate
Crystalline