4-(3,6-dimethylheptan-3-yl)(1,2,3,4,5,6-13C6)phenol

• ChemBase编号: 156923
• 分子式: C15H24O
• 平均质量: 226.30638903
• 单一同位素质量: 226.20284442
• SMILES: CCC(C)(CCC(C)C)[13c]1[13cH][13cH][13c]([13cH][13cH]1)O
• Canonical SMILES: CCC([13c]1[13cH][13cH][13c]([13cH][13cH]1)O)(CCC(C)C)C
• InChI: InChI=1S/C15H24O/c1-5-15(4,11-10-12(2)3)13-6-8-14(16)9-7-13/h6-9,12,16H,5,10-11H2,1-4H3/i6+1,7+1,8+1,9+1,13+1,14+1
• InChIKey: BGLUSMSXKMBLFS-FQPQTBQFSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,6-dimethylheptan-3-yl)(1,2,3,4,5,6-^1^3C₆)phenol
• IUPAC传统名: 4-(3,6-dimethylheptan-3-yl)(1,2,3,4,5,6-^1^3C₆)phenol
• 别名: 3,6,3-壬基酚-13C6; 4-(1-乙基-1,4-二甲基戊基)苯酚-13C6 (环-13C6) 溶液; 363-NP-13C6; 4-(3,6-Dimethyl-3-heptyl)phenol-ring-13C6; 3,6,3-Nonylphenol-13C6; 4-(1-Ethyl-1,4-dimethylpentyl)phenol-13C6 (ring-13C6); 4-(3,6-Dimethyl-3-heptyl)phenol-ring-13C6 solution

登记号

• CAS号: 1173020-38-6
• EC号: 200-662-2
• MDL号: MFCD09842832
• PubChem SID: 162251060
• PubChem CID: 46781371

理论计算性质

• Acid pKa: 10.220889
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.280022
• LogD (pH = 7.4): 5.279379
• Log P: 5.2800307
• 摩尔折射率: 69.6574 cm^3
• 极化性: 27.47258 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

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; GHS08
• GHS警示词: Danger
• GHS危险声明: H225-H319-H336; H225-H319-H336-H361
• GHS警示性声明: P210-P261-P281-P305 + P351 + P338; 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; 100 μg/mL in acetone
• 级别: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): 13C6C9H24O

详细说明

Sigma Aldrich - 33575

General description
Certan Vial

Sigma Aldrich - 33574

General description
Certan Vial

Sigma Aldrich - 32471

General description
Certan Vial