calcium bis((3Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)

• ChemBase ID: 303600
• Molecular Formular: C22H38CaO4
• Molecular Mass: 406.61272
• Monoisotopic Mass: 406.23960068
• SMILES: CC(/C(=C/C(=O)C(C)(C)C)/[O-])(C)C.CC(/C(=C/C(=O)C(C)(C)C)/[O-])(C)C.[Ca+2]
• Canonical SMILES: [O-]/C(=C\C(=O)C(C)(C)C)/C(C)(C)C.[O-]/C(=C\C(=O)C(C)(C)C)/C(C)(C)C.[Ca+2]
• InChI: InChI=1S/2C11H20O2.Ca/c2*1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*7,12H,1-6H3;/q;;+2/p-2/b2*8-7-
• InChIKey: DOOFPPIHJGRIGW-ATMONBRVSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis((3Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
• IUPAC Traditional name: calcium bis((3Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
• Synonyms: Calcium-DPM; Ca(TMHD)2; Bis(2,2,6,6-tetramethyl-3,5-heptanedionato)calcium(II); 双(2,2,6,6,-四甲基-3,5-庚二酮)钙(II)

Database IDs

• CAS Number: 36818-89-0
• MDL Number: MFCD00064757

CALCULATED PROPERTIES

• Acid pKa: 9.938291
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4095163
• LogD (pH = 7.4): 3.408277
• Log P: 3.4095323
• Molar Refractivity: 66.2857 cm^3
• Polarizability: 21.147709 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 202-206°C
• Boiling Point: 205°C/0.1mm subl.

Safety Information

• Storage Warning: Hygroscopic
• TSCA Listed: 否

Product Information

• Purity: 99.99% (metals basis)