[(3-methyl-2-oxopentanoyl)oxy]calcio 3-methyl-2-oxopentanoate dihydrate

• ChemBase ID: 145873
• Molecular Formular: C12H22CaO8
• Molecular Mass: 334.37628
• Monoisotopic Mass: 334.09405864
• SMILES: CCC(C)C(=O)C(=O)O[Ca]OC(=O)C(=O)C(C)CC.O.O
• Canonical SMILES: CCC(C(=O)C(=O)O[Ca]OC(=O)C(=O)C(CC)C)C.O.O
• InChI: InChI=1S/2C6H10O3.Ca.2H2O/c2*1-3-4(2)5(7)6(8)9;;;/h2*4H,3H2,1-2H3,(H,8,9);;2*1H2/q;;+2;;/p-2
• InChIKey: QZPKSONRSMXBTM-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-methyl-2-oxopentanoyl)oxy]calcio 3-methyl-2-oxopentanoate dihydrate
• IUPAC Traditional name: [(3-methyl-2-oxopentanoyl)oxy]calcio 3-methyl-2-oxopentanoate dihydrate
• Synonyms: 3-Methyl-2-oxopentanoic acid calcium salt dihydrate; 3-甲基-2-氧基戊酸 钙盐 二水合物

Database IDs

• CAS Number: 305808-15-5
• MDL Number: MFCD00149106
• PubChem SID: 24854807; 162240073
• PubChem CID: 71311193

CALCULATED PROPERTIES

• Acid pKa: 18.489353
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.9086
• LogD (pH = 7.4): 4.9086
• Log P: 4.9086
• Molar Refractivity: 61.729 cm^3
• Polarizability: 27.334528 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262 °C (dec.)(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 99%
• Linear Formula: [C2H5CH(CH3)COCO2]2Ca · 2H2O

DETAILS

Sigma Aldrich - 246468

Packaging
5 g in glass bottle