2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]acetaldehyde

• ChemBase编号: 798146
• 分子式: C16H26O
• 平均质量: 234.37704
• 单一同位素质量: 234.19836545
• SMILES: C(C=O)[C@@H]1[C@]2(CCCC([C@@H]2CCC1=C)(C)C)C
• Canonical SMILES: O=CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C
• InChI: InChI=1S/C16H26O/c1-12-6-7-14-15(2,3)9-5-10-16(14,4)13(12)8-11-17/h11,13-14H,1,5-10H2,2-4H3/t13-,14-,16+/m0/s1
• InChIKey: BFWKKBSHTOEBHL-OFQRWUPVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]acetaldehyde
• IUPAC传统名: 2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]acetaldehyde
• 别名: (1s,4as,8as)-decahydro-5,5,8a-trimethyl-2-methylene-1-Naphthaleneacetaldehyde

登记号

• CAS号: 3243-36-5

理论计算性质

• Acid pKa: 17.857065
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.746078
• LogD (pH = 7.4): 3.746078
• Log P: 3.746078
• 摩尔折射率: 71.8175 cm^3
• 极化性: 28.596806 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%