4-(2,4,4-trimethylpentan-2-yl)phenol

• ChemBase编号: 110815
• 分子式: C14H22O
• 平均质量: 206.32388
• 单一同位素质量: 206.16706532
• SMILES: CC(C)(C)CC(C)(C)c1ccc(O)cc1
• 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)phenol
• IUPAC传统名: 4-tert-octylphenol; p-tert-octylphenol
• 别名: 4-(1,1,3,3-四甲基丁基)苯酚; 4-叔辛基苯酚; 4-(1,1,3,3-四甲基丁基)苯酚 溶液; 4-叔辛基苯酚 溶液; 4-(2,4,4-trimethylpentan-2-yl)phenol; 4-(1,1,3,3-Tetramethylbutyl)phenol; 4-tert-Octylphenol; 4-(1,1,3,3-Tetramethylbutyl)phenol solution; 4-tert-Octylphenol solution; 4-(2,4,4-Trimethylpentan-2-yl)phenol; NSC 5427; NSC 7248; 4-tert-Octylphenol; p-tert-OCTYLPHENOL

登记号

• CAS号: 140-66-9; 27193-28-8
• EC号: 248-310-7; 205-426-2; 200-662-2
• MDL号: MFCD00002368
• Beilstein号: 513992
• PubChem SID: 162097029; 24868026; 24857490
• PubChem CID: 8814

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: 25.625986 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

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 79-82 °C; 79-82 °C(lit.); 81-83°C
• 沸点: 175 °C/30 mmHg(lit.)
• 闪点: 1.4 °F; 145 °C; -17 °C; 293 °F

安全信息

• 保存条件: Refrigerator
• RTECS编号: SM5775000; SM9625000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 环境危害性(Nature polluting) (N); 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 德国WGK号: 1; 2
• 危险公开号: 11-36-52/53-66-67; 11-36-66-67; 21-38-40-41-50/53-62-68; 21-38-41
• 安全公开号: 16-26-61; 26-36; 26-36-61; 9-16-26
• GHS危险品标识: GHS02; GHS05; GHS07; GHS08; GHS09
• GHS警示词: Danger
• GHS危险声明: H225-H319-H336; H225-H319-H336-H412; H312-H315-H318-H351-H361-H410; H315-H318-H410
• GHS警示性声明: P210-P261-P273-P305 + P351 + P338; P210-P261-P305 + P351 + P338; P273-P280-P305 + P351 + P338-P501
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves; 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

药理学性质

• 相关基因信息: mouse ... Esr1(13982)

产品相关信息

• 纯度: ≥90% (GC); 97%
• 浓度: 1 μg/mL in acetone; 10 μg/mL in acetone; 1000 μg/mL in acetone
• 级别: analytical standard; analytical standard, for environmental analysis; technical
• 包装: ampule of 500 mg
• 线性分子式: (CH3)3CCH2C(CH3)2C6H4OH
• Empirical Formula (Hill Notation): C14H22O

详细说明

MP Biomedicals - 05216457

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 290823

包装
1 kg in glass bottle
25 g in glass bottle

Sigma Aldrich - 32467

General description
Certan Vial

Sigma Aldrich - 32879

General description
Certan Vial

Sigma Aldrich - 75070

Caution
可升华并再结晶为细纤维

Sigma Aldrich - 32881

General description
Certan Vial

Toronto Research Chemicals - O293780

A common 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)