(9Z)-12-hydroxy(13,13,14,14,15,15,16,16,17,17,18,18,18-2H13)octadec-9-enoic acid

• ChemBase编号: 177534
• 分子式: C18H34O3
• 平均质量: 298.46076
• 单一同位素质量: 298.25079495
• SMILES: C(CCCCC/C=C\CC(CCCCCC)O)CC(=O)O
• Canonical SMILES: CCCCCCC(C/C=C\CCCCCCCC(=O)O)O
• InChI: InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-
• InChIKey: WBHHMMIMDMUBKC-XFXZXTDPSA-N

名称和登记号

名称

• IUPAC标准名: (9Z)-12-hydroxy(13,13,14,14,15,15,16,16,17,17,18,18,18-^2H₁₃)octadec-9-enoic acid
• IUPAC传统名: (9Z)-12-hydroxy(13,13,14,14,15,15,16,16,17,17,18,18,18-^2H₁₃)octadec-9-enoic acid
• 别名: rac Nouracid CS 80-d13; rac Ricinic Acid-d13; dl-Ricinoic Acid-d13; rac Ricinoleic Acid-d13; rac 12-Hydroxy-9-octadecenoic Acid-d13; rac Edenor Ri 90-d13; rac NSC 281242-d13

登记号

• PubChem SID: 164233444
• PubChem CID: 46782885

理论计算性质

• Acid pKa: 4.9881673
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.7691464
• LogD (pH = 7.4): 3.01549
• Log P: 5.39708
• 摩尔折射率: 89.0717 cm^3
• 极化性: 34.769547 Å^3
• 极化表面积: 57.53 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Acetone; Alcohol; Chloroform; Ether
• 外观: Liquid
• 沸点: 245°C

详细说明

Toronto Research Chemicals - R495602

Found primarily in oils from the seeds of Ricinus spp, Euphorbiaceae.

参考文献

• Crabbe, E., et al.: Process Biochem., 37, 65 (2001)
• Kulkarni, M., et al.: Eur. J. Lipid Sci. Technol., 105, 214 (2001)
• Goodrum, J., et al.: Bioresour Technol., 96, 851 (2001)