1,3-diethyl 2,2-bis({[4-(2,2-dimethylpropanoyl)phenyl]methyl})propanedioate

• ChemBase编号: 138078
• 分子式: C31H40O6
• 平均质量: 508.6457
• 单一同位素质量: 508.282489
• SMILES: CCOC(=O)C(Cc1ccc(cc1)C(=O)C(C)(C)C)(Cc1ccc(cc1)C(=O)C(C)(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)(Cc1ccc(cc1)C(=O)C(C)(C)C)Cc1ccc(cc1)C(=O)C(C)(C)C
• InChI: InChI=1S/C31H40O6/c1-9-36-27(34)31(28(35)37-10-2,19-21-11-15-23(16-12-21)25(32)29(3,4)5)20-22-13-17-24(18-14-22)26(33)30(6,7)8/h11-18H,9-10,19-20H2,1-8H3
• InChIKey: IVRFWIFJCNFJAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-diethyl 2,2-bis({[4-(2,2-dimethylpropanoyl)phenyl]methyl})propanedioate
• IUPAC传统名: 1,3-diethyl 2,2-bis({[4-(2,2-dimethylpropanoyl)phenyl]methyl})propanedioate
• 别名: 双(4-特戊酰苄基)丙二酸二乙酯; Diethyl bis(4-pivaloylbenzyl)malonate

登记号

• CAS号: 53780-45-3
• MDL号: MFCD00009654
• PubChem SID: 162232336
• PubChem CID: 635081

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 7.6444006
• LogD (pH = 7.4): 7.6444006
• Log P: 7.6444006
• 摩尔折射率: 144.7011 cm^3
• 极化性: 56.53991 Å^3
• 极化表面积: 86.74 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 98%
• Empirical Formula (Hill Notation): C31H40O6