hexadeca-10,12-dien-1-ol

• ChemBase编号: 2691
• 分子式: C16H30O
• 平均质量: 238.4088
• 单一同位素质量: 238.22966558
• SMILES: CCC/C=C/C=C/CCCCCCCCCO
• Canonical SMILES: CCC/C=C/C=C/CCCCCCCCCO
• InChI: InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h4-7,17H,2-3,8-16H2,1H3/b5-4+,7-6+
• InChIKey: CIVIWCVVOFNUST-YTXTXJHMSA-N

名称和登记号

名称

• IUPAC标准名: hexadeca-10,12-dien-1-ol; (10E,12E)-hexadeca-10,12-dien-1-ol
• IUPAC传统名: 10,12-hexadecadien-1-ol; @bombykol; bombykol
• 别名: Bombykol; (10E,12E)-Hexadeca-10,12-dien-1-ol; (10E,12E)-Hexadecadien-1-ol; (E,E)-10,12-Hexadecadien-1-ol; (E,E)-10,12-Hexadecadienol; Hexadeca-10-trans,12-trans-dien-1-ol; (10E,12E)-10,12-Hexadecadienol

登记号

• CAS号: 765-19-5; 765-17-3
• PubChem SID: 46505697; 160966140
• PubChem CID: 445128; 5353007
• CHEBI ID: 41200
• Chemspider ID: 392860
• 维基百科标题: Bombykol

理论计算性质

JChem

• Acid pKa: 16.843943
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.4163027
• LogD (pH = 7.4): 5.4163027
• Log P: 5.4163027
• 摩尔折射率: 79.5801 cm^3
• 极化性: 30.395466 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 6.38
• LOG S: -6.05
• 溶解度: 2.10e-04 g/l

详细说明

DrugBank - DB02982

Drug information: experimental

Toronto Research Chemicals - H290955

(10E,12E)-10,12-Hexadecadienol is an aliphatic alcohol identified as a component of female sex pheromone of the cotton leaf-roller, Notarcha derogata as well as in different species of moths.

参考文献

• Himeno, K. et al.: Appl. Entomol. Zool., 27, 507 (1992)
• McElfresh, J.S. et al.: J. Chem. Ecol., 25, 687 (1992)