(1S,2S,4S)-2-(2H3)methyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

• ChemBase编号: 136429
• 分子式: C11H20O
• 平均质量: 168.2759
• 单一同位素质量: 168.15141526
• SMILES: C[C@@]1(C[C@@H]2CC[C@]1(C2(C)C)C)O
• Canonical SMILES: C[C@@]12CC[C@H](C2(C)C)C[C@]1(C)O
• InChI: InChI=1S/C11H20O/c1-9(2)8-5-6-10(9,3)11(4,12)7-8/h8,12H,5-7H2,1-4H3/t8-,10-,11-/m0/s1
• InChIKey: LFYXNXGVLGKVCJ-LSJOCFKGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,4S)-2-(^2H₃)methyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
• IUPAC传统名: (1S,2S,4S)-2-(^2H₃)methyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
• 别名: (-)-2-Methyl-d3-isoborneol

登记号

• PubChem SID: 162230699
• PubChem CID: 71309805

理论计算性质

• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.2700343
• LogD (pH = 7.4): 2.2700346
• Log P: 2.2700346
• 摩尔折射率: 49.9525 cm^3
• 极化性: 20.156242 Å^3

分子性质

理化性质

• 熔点: 162-163 °C(lit.)
• 质量偏移: M+3

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: 98% (CP)
• 同位素纯度: 99 atom % D
• Mol. Weight: mol wt 171.26 by atom % calculation
• Empirical Formula (Hill Notation): C11D3H17O

详细说明

Sigma Aldrich - 696714

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.