2-{2-[4-(3,6-dimethylheptan-3-yl)phenoxy]ethoxy}ethan-1-ol

• ChemBase编号: 157372
• 分子式: C19H32O3
• 平均质量: 308.45558
• 单一同位素质量: 308.23514488
• SMILES: CCC(C)(CCC(C)C)c1ccc(cc1)OCCOCCO
• Canonical SMILES: OCCOCCOc1ccc(cc1)C(CCC(C)C)(CC)C
• InChI: InChI=1S/C19H32O3/c1-5-19(4,11-10-16(2)3)17-6-8-18(9-7-17)22-15-14-21-13-12-20/h6-9,16,20H,5,10-15H2,1-4H3
• InChIKey: MXEUZASFOXCTSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(3,6-dimethylheptan-3-yl)phenoxy]ethoxy}ethan-1-ol
• IUPAC传统名: 2-{2-[4-(3,6-dimethylheptan-3-yl)phenoxy]ethoxy}ethanol
• 别名: 2-{2-[4-(1-乙基-1,4-二甲基戊基)苯氧基]乙氧基}乙醇; 2-{2-[4-(3,6-二甲基-3-庚基)苯氧基]乙氧基}乙醇; 3,6,3-壬基酚二氧化物; 4-(3,6-二甲基-3-庚基)苯酚二氧化物 溶液; 363-NP2EO; 2-{2-[4-(1-Ethyl-1,4-dimethylpentyl)phenoxy]ethoxy}ethanol; 2-{2-[4-(3,6-Dimethyl-3-heptyl)phenoxy]ethoxy}ethanol; 3,6,3-Nonylphenol diethoxylate; 4-(3,6-Dimethyl-3-heptyl)phenol diethoxylate solution

登记号

• CAS号: 1119449-38-5
• EC号: 200-662-2
• MDL号: MFCD11975220
• PubChem SID: 162251509
• PubChem CID: 46781372

理论计算性质

• Acid pKa: 15.121155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.688847
• LogD (pH = 7.4): 4.688847
• Log P: 4.688847
• 摩尔折射率: 91.4755 cm^3
• 极化性: 36.182274 Å^3
• 极化表面积: 38.69 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

理化性质

• 闪点: 1.4 °F; -17 °C

安全信息

• 欧盟危险性物质标志: 易燃性(Flammable) (F); 刺激性(Irritant) (Xi)
• 德国WGK号: 1
• 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)
• 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: 10 μg/mL in acetone
• 级别: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C19H32O3

详细说明

Sigma Aldrich - 32864

General description
Certan Vial