3-(4-{2-[4-(2,3-dihydroxypropoxy)phenyl]propan-2-yl}phenoxy)propane-1,2-diol

• ChemBase编号: 126173
• 分子式: C21H28O6
• 平均质量: 376.44342
• 单一同位素质量: 376.18858862
• SMILES: OCC(O)COc1ccc(cc1)C(C)(C)c1ccc(OCC(O)CO)cc1
• Canonical SMILES: OCC(COc1ccc(cc1)C(c1ccc(cc1)OCC(CO)O)(C)C)O
• InChI: InChI=1S/C21H28O6/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,22-25H,11-14H2,1-2H3
• InChIKey: NISVZEWKUNUGQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{2-[4-(2,3-dihydroxypropoxy)phenyl]propan-2-yl}phenoxy)propane-1,2-diol
• IUPAC传统名: bis-hppp
• 别名: 2,2-二[4-(2,3-二羟基丙氧基)苯基]丙烷; 双酚 A 二(2,3-二羟基丙基)醚; 3,3'-[(1-Methylethylidene)bis(4,1-phenyleneoxy)]bis-1,2-propanediol; 3,3'-[Isopropylidenebis(p-phenyleneoxy)]di-1,2-propanediol; BADGE.2H2O; BADGETOL; Bisphenol A Bis(2,3-dihydroxypropyl) Ether; 2,2-Bis[4-(2,3-dihydroxypropoxy)phenyl]propane; Bisphenol A bis(2,3-dihydroxypropyl) ether; Bis-HPPP

登记号

• CAS号: 5581-32-8; 116-37-0
• EC号: 226-975-4
• MDL号: MFCD01862948
• Beilstein号: 2302019
• PubChem SID: 162220514; 24849122
• PubChem CID: 110678
• 维基百科标题: Bis-HPPP

理论计算性质

• Acid pKa: 13.323277
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.6958896
• LogD (pH = 7.4): 1.6958891
• Log P: 1.6958896
• 摩尔折射率: 112.7493 cm^3
• 极化性: 40.255875 Å^3
• 极化表面积: 99.38 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 91-97 °C

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: ≥97.0% (HPLC)
• 级别: analytical standard, for food analysis
• Empirical Formula (Hill Notation): C21H28O6

详细说明

Sigma Aldrich - 15137

Other Notes
该标准品用于测定金属容器内涂层聚合物所释放的有毒单体1,2,3

Toronto Research Chemicals - B519525

Bisphenol A Bis(2,3-dihydroxypropyl) ether is used as a standard for determining toxic monomers released from polymers of the inner coating of cans.

参考文献

• Jenke, D., et al.: Pharm. Res., 8, 782 (1991)
• Jenke, D., et al.: Eur. J. Pharm. Sci., 27, 133 (1991)
• Soeborg, T., et al.: Toxicology, 236, 140 (1991)