2,2,6,6-tetramethyl-5-({[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]calcio}oxy)hept-4-en-3-one

• ChemBase ID: 142858
• Molecular Formular: C22H38CaO4
• Molecular Mass: 406.61272
• Monoisotopic Mass: 406.23960068
• SMILES: CC(/C(=C\C(=O)C(C)(C)C)/O[Ca]O/C(=C\C(=O)C(C)(C)C)/C(C)(C)C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)/C=C(\C(C)(C)C)/O[Ca]O/C(=C\C(=O)C(C)(C)C)/C(C)(C)C
• 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
• InChIKey: DOOFPPIHJGRIGW-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,6,6-tetramethyl-5-({[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]calcio}oxy)hept-4-en-3-one
• IUPAC Traditional name: 2,2,6,6-tetramethyl-5-({[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]calcio}oxy)hept-4-en-3-one
• Synonyms: (Ca(TMHD)2); Calcium bis(dipivaloylmethanate); Bis(2,2,6,6-tetramethyl-3,5-heptanedionato)calcium; Ca(TMHD)2; Calcium bis(2,2,6,6-tetramethyl-3,5-heptanedionate); 双(2,2,6,6-四甲基-3,5-庚二酸)钙; 双(2,2,6,6-四甲基-3,5-庚二酮酸)钙

Database IDs

• CAS Number: 118448-18-3; 36818-89-0
• MDL Number: MFCD00064757
• PubChem SID: 162237084; 24862343
• PubChem CID: 14598209

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.6698
• LogD (pH = 7.4): 6.6698
• Log P: 6.6698
• Molar Refractivity: 109.042 cm^3
• Polarizability: 44.89202 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 220-223 °C; 221-224 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97%
• Linear Formula: Ca(C11H19O2)2; Ca(OCC(CH3)3CHCOC(CH3)3)2

DETAILS

Sigma Aldrich - 700134

Packaging
1 g in glass bottle
Application
Reactant for fabrication of:
• Calcium oxide insulators1
• Yttrium-doped calcium copper oxide films via organometallic chemical vapor deposition2Reactant for the nucleation and growth of thin film phosphors3

Sigma Aldrich - 362956

Application
Used in the preparation of thin-film superconductors.1
Packaging
1, 5 g in glass bottle