4-(2,4,4-trimethylpentan-2-yl)(3,5-2H2)phenol

• ChemBase编号: 157154
• 分子式: C14H22O
• 平均质量: 206.32388
• 单一同位素质量: 206.16706532
• SMILES: c1cc(ccc1C(C)(C)CC(C)(C)C)O
• Canonical SMILES: CC(c1ccc(cc1)O)(CC(C)(C)C)C
• InChI: InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3
• InChIKey: ISAVYTVYFVQUDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4,4-trimethylpentan-2-yl)(3,5-^2H₂)phenol
• IUPAC传统名: 4-(2,4,4-trimethylpentan-2-yl)(3,5-^2H₂)phenol
• 别名: 4-(1,1,3,3-四甲基丁基)苯酚-3,5-d2; 4-叔-OP-D2; 4-叔辛基苯酚-3,5-d2 溶液; 4-(1,1,3,3-Tetramethylbutyl)phenol-3,5-d2; 4-tert-OP-D2; 4-tert-Octylphenol-3,5-d2 solution; 4-(1,1,3,3-Tetramethylbutyl)phenol-d2; 4-(2,4,4-Trimethylpentan-2-yl)phenol-d2; NSC 5427-d2; NSC 7248-d2; 4-tert-Octylphenol-3,5-d2

登记号

• CAS号: 1173021-20-9
• EC号: 200-662-2
• MDL号: MFCD09842826
• PubChem SID: 162251291
• PubChem CID: 71312408

理论计算性质

• Acid pKa: 10.230071
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.6909323
• LogD (pH = 7.4): 4.690302
• Log P: 4.6909404
• 摩尔折射率: 64.9305 cm^3
• 极化性: 25.636602 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 闪点: 1.4 °F; -17 °C
• 质量偏移: M+2

安全信息

• 欧盟危险性物质标志: 易燃性(Flammable) (F); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 1090
• 德国WGK号: 1
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 11-36-66-67
• 安全公开号: 9-16-26
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Danger
• GHS危险声明: H225-H319-H336
• GHS警示性声明: P210-P261-P305 + P351 + P338
• RID/ADR: UN 1090 3/PG 2
• 欧盟补充危害声明: Repeated exposure may cause skin dryness or cracking.
• 保存温度: -20°C

产品相关信息

• 浓度: 1 μg/mL in acetone; 10 μg/mL in acetone
• 级别: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C14D2H20O

详细说明

Sigma Aldrich - 33557

General description
Certan Vial

Sigma Aldrich - 33559

General description
Certan Vial

Toronto Research Chemicals - O293783

A labelled environmental pollutant showing weak estrogenic effects. Has been shown to cause harm to the male reproductive system of vertebrates.

参考文献

• Jiao, B., et al.: J. Cell. Biochem., 105, 1399 (2008)
• Hamelin, G., et al.: J. Toxicol. Environ. Health, Part A: Current Issues, 72, 541 (2008)
• Brian, J., et al.: Environ. Sci. Technol., 43, 214 (2008)