4-[2-(4-hydroxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenol

• ChemBase编号: 87094
• 分子式: C19H24O2
• 平均质量: 284.39266
• 单一同位素质量: 284.17763001
• SMILES: Oc1c(cc(cc1C)C(c1cc(c(c(c1)C)O)C)(C)C)C
• Canonical SMILES: CC(c1cc(C)c(c(c1)C)O)(c1cc(C)c(c(c1)C)O)C
• InChI: InChI=1S/C19H24O2/c1-11-7-15(8-12(2)17(11)20)19(5,6)16-9-13(3)18(21)14(4)10-16/h7-10,20-21H,1-6H3
• InChIKey: ODJUOZPKKHIEOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-hydroxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenol
• IUPAC传统名: 4-[2-(4-hydroxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenol
• 别名: 四甲基双酚 A; 2,2-双(4-羟基-3,5-二甲基苯基)丙烷; 4,4'-Propane-2,2-diylbis(2,6-dimethylphenol); 2,2-Bis(3,5-dimethyl-4-hydroxyphenyl)propane; Bisphenol A, tetramethyl; 4,4′-Isopropylidenebis(2,6-dimethylphenol); 4,4'-(Propane-2,2-diyl)bis(2,6-diMethylphenol); 2,2-Bis(3,5-dimethyl-4-hydroxyphenyl)propane; Bisxylenol A; NSC 73730; 2,2-Bis(4-hydroxy-3,5-dimethylphenyl)propane; Tetramethylbisphenol A; 3,3',5,5'-Tetramethyl-4,4'-dihydroxydiphenyl-2,2-propane; 4,4'-Isopropylidenebis(2,6-dimethylphenol); 4,4'-Isopropylidenedi-2,6-xylenol; Tetramethyl Bisphenol A

登记号

• CAS号: 5613-46-7
• EC号: 227-033-5
• MDL号: MFCD00068238
• PubChem SID: 162074210; 24868251
• PubChem CID: 79717

理论计算性质

• Acid pKa: 10.494618
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 6.0986567
• LogD (pH = 7.4): 6.0983133
• Log P: 6.098661
• 摩尔折射率: 99.4399 cm^3
• 极化性: 33.65708 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 162-165 °C(lit.); 162-165°C

安全信息

• 保存注意事项: Irritant
• 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: 26-36
• 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
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 97%; 98%
• 线性分子式: (CH3)2C[C6H2(CH3)2OH]2

详细说明

Sigma Aldrich - 450502

包装
25 g in poly bottle

Toronto Research Chemicals - T300930

Tetramethylbisphenol A is a methylated congener of Bisphenol A. Tetramethylbisphenol A is a flame retardant with anti-thyroid hormonal activity. Tetramethylbisphenol A inhibits growth and interferes with microtubules in human fibroblasts in vitro.

参考文献

• Lehmann, L. et al.: Chem.-Biol. Inter., 147, 273 (2004)
• Kitamura, S. et al.: Life Sci., 76, 1589 (2004)