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

• ChemBase ID: 134241
• Molecular Formular: C10H14CaO6
• Molecular Mass: 270.29256
• Monoisotopic Mass: 270.04162915
• SMILES: 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
• InChI: InChI=1S/2C5H8O3.Ca/c2*1-4(6)2-3-5(7)8;/h2*2-3H2,1H3,(H,7,8);/q;;+2/p-2
• InChIKey: APKDPOQXVKRLEP-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-oxopentanoyl)oxy]calcio 4-oxopentanoate
• IUPAC Traditional name: calcium levulinate
• Synonyms: γ-Ketovaleric acid calcium salt; Calcium levulinate dihydrate; 4-Oxopentanoic acid calcium salt; Levulinic acid calcium salt dihydrate; 4-氧代戊酸 钙盐; 乙酰丙酸 钙盐 二水合物

Database IDs

• CAS Number: 5743-49-7
• EC Number: 209-725-9
• Beilstein Number: 3764203
• PubChem SID: 24896391; 162228518; 24882130
• PubChem CID: 53297379

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

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (KT)
• Linear Formula: CH3COCH2CH2COO · 1/2Ca · H2O