1-{2-[bis(2H3)methyl(2H3)phenyl](2H4)ethyl}(2H5)benzene

• ChemBase编号: 136178
• 分子式: C16H18
• 平均质量: 210.31412
• 单一同位素质量: 210.14085058
• SMILES: c1ccc(cc1)CCc1cccc(c1C)C
• Canonical SMILES: Cc1c(cccc1C)CCc1ccccc1
• InChI: InChI=1S/C16H18/c1-13-7-6-10-16(14(13)2)12-11-15-8-4-3-5-9-15/h3-10H,11-12H2,1-2H3
• InChIKey: SZFXZCSXSJOEAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[bis(^2H₃)methyl(^2H₃)phenyl](^2H₄)ethyl}(^2H₅)benzene
• IUPAC传统名: 1-{2-[bis(^2H₃)methyl(^2H₃)phenyl](^2H₄)ethyl}(^2H₅)benzene
• 别名: 1,2-二甲基-4-(1-苯乙基)苯-d18; Phenyl o-xylyethane-d18

登记号

• MDL号: MFCD09842649
• PubChem SID: 162230449
• PubChem CID: 71309646

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 5.5364513
• LogD (pH = 7.4): 5.5364513
• Log P: 5.5364513
• 摩尔折射率: 70.4786 cm^3
• 极化性: 27.474497 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 质量偏移: M+18

产品相关信息

• 同位素纯度: 98 atom % D

详细说明

Sigma Aldrich - 616893

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.