2-[4-(3,6-dimethylheptan-3-yl)(3,5-2H2)phenoxy]ethan-1-ol

• ChemBase编号: 157155
• 分子式: C17H28O2
• 平均质量: 264.40302
• 单一同位素质量: 264.20893014
• SMILES: c1cc(ccc1C(C)(CC)CCC(C)C)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)C(CCC(C)C)(CC)C
• InChI: InChI=1S/C17H28O2/c1-5-17(4,11-10-14(2)3)15-6-8-16(9-7-15)19-13-12-18/h6-9,14,18H,5,10-13H2,1-4H3
• InChIKey: QRFCMJANHDRHEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3,6-dimethylheptan-3-yl)(3,5-^2H₂)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[4-(3,6-dimethylheptan-3-yl)(3,5-^2H₂)phenoxy]ethanol
• 别名: 2-[4-(3,6-二甲基-3-庚基)苯氧基-3,5-d2]乙醇; 3,6,3-壬基酚一氧化物; 4-(1-乙基-1,4-二甲基戊基)苯酚-3,5-d2 一氧化物; 4-(3,6-二甲基-3-庚基)苯酚-3,5-d2 一氧化物; 2-[4-(1-乙基-1,4-二甲基戊基)苯氧基-3,5-d2]乙醇 溶液; 363-NP1EO-D2; 2-[4-(1-Ethyl-1,4-dimethylpentyl)phenoxy-3,5-d2]ethanol; 2-[4-(3,6-Dimethyl-3-heptyl)phenoxy-3,5-d2]ethanol; 3,6,3-Nonylphenol-monoethoxylate; 4-(1-Ethyl-1,4-dimethylpentyl)phenol-3,5-d2-monoethoxylate; 4-(3,6-Dimethyl-3-heptyl)phenol-3,5-d2 monoethoxylate solution

登记号

• CAS号: 1173019-32-3
• EC号: 200-662-2
• MDL号: MFCD09842829
• PubChem SID: 162251292
• PubChem CID: 71312409

理论计算性质

• Acid pKa: 15.102173
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.7358227
• LogD (pH = 7.4): 4.7358227
• Log P: 4.7358227
• 摩尔折射率: 80.432 cm^3
• 极化性: 31.831144 Å^3
• 极化表面积: 29.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 闪点: 1 °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): C17D2H26O2

详细说明

Sigma Aldrich - 33567

General description
Certan Vial

Sigma Aldrich - 33568

General description
Certan Vial