2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethan-1-ol

• ChemBase编号: 156994
• 分子式: C16H26O2
• 平均质量: 250.37644
• 单一同位素质量: 250.19328007
• SMILES: CC(C)(C)CC(C)(C)c1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)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
• InChIKey: JYCQQPHGFMYQCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethan-1-ol
• IUPAC传统名: triton X100
• 别名: 2-[4-(1,1,3,3-四甲基丁基)苯氧基]乙醇; 4-叔辛基苯酚单氧化物 溶液; 曲拉通, Triton? X-100; 2-[4-(1,1,3,3-Tetramethylbutyl)phenoxy]ethanol; 4-tert-Octylphenol monoethoxylate solution; 2-[p-(1,1,3,3-Tetramethylbutyl)phenoxy]ethanol; 2-(4-tert-Octylphenoxy)ethanol; 4-tert-Octylphenyl (2-Hydroxyethyl)ether; OP1EO; NSC 5259; 4-tert-Octylphenol Monoethoxylate; Octoxynol-9; Polyethylene glycol tert-octylphenyl ether; Triton® X-100

登记号

• CAS号: 9002-93-1; 2315-67-5
• EC号: 200-662-2
• MDL号: MFCD00132505; MFCD00214058
• Beilstein号: 2114647
• 默克索引号: 146761
• PubChem SID: 162251131
• PubChem CID: 5590

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

• 熔点: ca 5°C
• 沸点: >250°C
• 闪点: 1.4 °F; -17 °C; 180°C(356°F)
• 密度: 1.061
• 折射率: 1.4900

安全信息

• RTECS编号: MD0907600
• 欧盟危险性物质标志: 易燃性(Flammable) (F); X; 刺激性(Irritant) (Xi)
• 德国WGK号: 1
• 危险公开号: 11-36-52/53-66-67; 11-36-66-67; 22-36-52/53
• 安全公开号: 16-26-61; 26-36-60-61; 9-16-26
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Danger
• GHS危险声明: H225-H319-H336; H302-H319-H402-H412
• GHS警示性声明: P210-P261-P305 + P351 + P338; P280D-P305+P351+P338-P337+P313
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• 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): C16H26O2

详细说明

Sigma Aldrich - 32882

General description
Certan Vial

Sigma Aldrich - 32883

General description
Certan Vial

Toronto Research Chemicals - O293840

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)
• Nonionic detergent and emulsifier.