(11Z)-icos-11-enoic acid

• ChemBase编号: 125171
• 分子式: C20H38O2
• 平均质量: 310.51452
• 单一同位素质量: 310.28718046
• SMILES: O=C(O)CCCCCCCCC/C=C\CCCCCCCC
• Canonical SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)O
• InChI: InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-19H2,1H3,(H,21,22)/b10-9-
• InChIKey: BITHHVVYSMSWAG-KTKRTIGZSA-N

名称和登记号

名称

• IUPAC标准名: (11Z)-icos-11-enoic acid
• IUPAC传统名: cis-11-eicosenoic acid
• 别名: 巨头鲸鱼酸; 顺式-11-二十碳烯酸; Gondoic acid; cis-Gondoic acid; cis-11-Eicosenoic acid; 11-Eicosenoic acid; 11Z-Eicosenoic acid; cis-11-Icosenoic acid; (11Z)-Icos-11-enoic acid; 11-Eicosenoic acid; cis-11-Eicosenoic acid

登记号

• CAS号: 5561-99-9
• MDL号: MFCD00010506
• Beilstein号: 1727313
• PubChem SID: 24894523; 162219521; 24868431
• PubChem CID: 5282768
• CHEBI ID: 32425
• Chemspider ID: 4445895
• KEGG ID: C16526
• 维基百科标题: 11-Eicosenoic_acid

理论计算性质

• Acid pKa: 4.9520197
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 7.0171304
• LogD (pH = 7.4): 5.257995
• Log P: 7.672936
• 摩尔折射率: 96.6042 cm^3
• 极化性: 37.85601 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 23-24 °C; 23-24 °C(lit.)
• 闪点: >113 °C; >235.4 °F; 110 °C (230 °F)
• 密度: 0.883 g/mL; 0.883 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.4606(lit.)

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves
• 保存温度: -20°C

产品相关信息

• 纯度: ≥99% (capillary GC); ≥99.0% (GC)
• 级别: analytical standard
• 有效期: (limited shelf life, expiry date on the label)
• 线性分子式: CH3(CH2)7CH=CH(CH2)9CO2H

详细说明

Sigma Aldrich - E3635

包装
1 g in ampule
100 mg in ampule

Sigma Aldrich - 44878

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 44878.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.