2-[4-(2,4,4-trimethylpentan-2-yl)(1,2,3,4,5,6-13C6)phenoxy]ethan-1-ol

• ChemBase编号: 157132
• 分子式: C16H26O2
• 平均质量: 256.33236903
• 单一同位素质量: 256.2134091
• SMILES: CC(C)(C)CC(C)(C)[13c]1[13cH][13cH][13c]([13cH][13cH]1)OCCO
• Canonical SMILES: OCCO[13c]1[13cH][13cH][13c]([13cH][13cH]1)C(CC(C)(C)C)(C)C
• InChI: InChI=1S/C16H26O2/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)18-11-10-17/h6-9,17H,10-12H2,1-5H3/i6+1,7+1,8+1,9+1,13+1,14+1
• InChIKey: JYCQQPHGFMYQCF-FQPQTBQFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,4,4-trimethylpentan-2-yl)(1,2,3,4,5,6-^1^3C₆)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[4-(2,4,4-trimethylpentan-2-yl)(1,2,3,4,5,6-^1^3C₆)phenoxy]ethanol
• 别名: 2-[4-(1,1,3,3-四甲基丁基)苯氧基]乙醇-13C6; 4-叔-OP1EO-13C6; 4-tert-Octylphenol-monoethoxylate-ring-13C6 溶液; 2-[4-(1,1,3,3-Tetramethylbutyl)phenoxy]ethanol-13C6; 4-tert-OP1EO-13C6; 4-tert-Octylphenol-monoethoxylate-ring-13C6 solution; 2-[p-(1,1,3,3-Tetramethylbutyl)phenoxy]ethanol-13C6; 2-(4-tert-Octylphenoxy)ethanol-13C6; 4-tert-Octylphenyl (2-Hydroxyethyl)ether-13C6; OP1EO-13C6; NSC 525913C6; 4-tert-Octylphenol Monoethoxylate-13C6

登记号

• CAS号: 1173019-48-1
• EC号: 200-662-2
• MDL号: MFCD09842827
• PubChem SID: 162251269
• PubChem CID: 46782624

理论计算性质

• Acid pKa: 15.102173
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1467323
• LogD (pH = 7.4): 4.1467323
• Log P: 4.1467323
• 摩尔折射率: 75.7051 cm^3
• 极化性: 29.975336 Å^3
• 极化表面积: 29.46 Å^2
• 可自由旋转的化学键: 6
• 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+6

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
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• 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): 13C6C10H26O2

详细说明

Sigma Aldrich - 33563

General description
Certan Vial

Sigma Aldrich - 33564

General description
Certan Vial

Toronto Research Chemicals - O293842

A common enironmental pollutant showing weak estrogenic effects. Has been shown to cause harm to the male reproductive system of vertebrates in particular among aquatic species where gonadal intersex, altered sex ratios, and reduced gonad size has been o

参考文献

• Nishio, E., et al.: Biosci., Biotechnol., Biochem., 69, 1226 (2005)
• Barber, L., et al.: Aquatic Toxicol., 82, 36 (2005)
• Vajda, A., et al.: Environ. Sci. Technol., 42, 3407 (2005)