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编号: 142858
• 分子式: C22H38CaO4
• 平均质量: 406.61272
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: 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; (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)

登记号

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

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.6698
• LogD (pH = 7.4): 6.6698
• Log P: 6.6698
• 摩尔折射率: 109.042 cm^3
• 极化性: 44.89202 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: solid
• 熔点: 220-223 °C; 221-224 °C(lit.)

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-37/39
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338

产品相关信息

• 纯度: 97%
• 线性分子式: Ca(C11H19O2)2; Ca(OCC(CH3)3CHCOC(CH3)3)2

详细说明

Sigma Aldrich - 700134

包装
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
用于制备薄膜超导体。1
包装
1, 5 g in glass bottle