(4Z,7Z,10Z,13Z,16Z,19Z)-(21,21,22,22,22-2H5)docosa-4,7,10,13,16,19-hexaenoic acid

• ChemBase编号: 143626
• 分子式: C22H32O2
• 平均质量: 328.48828
• 单一同位素质量: 328.24023026
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
• Canonical SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
• InChI: InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
• InChIKey: MBMBGCFOFBJSGT-KUBAVDMBSA-N

名称和登记号

名称

• IUPAC标准名: (4Z,7Z,10Z,13Z,16Z,19Z)-(21,21,22,22,22-^2H₅)docosa-4,7,10,13,16,19-hexaenoic acid
• IUPAC传统名: (4Z,7Z,10Z,13Z,16Z,19Z)-(21,21,22,22,22-^2H₅)docosa-4,7,10,13,16,19-hexaenoic acid
• 别名: 顺式-4,7,10,13,16,19-二十二碳六烯酸-21,21,22,22,22-d5; DHA-d5; cis-4,7,10,13,16,19-Docosahexaenoic acid-21,21,22,22,22-d5

登记号

• MDL号: MFCD08062141
• PubChem SID: 162237844
• PubChem CID: 24778483

理论计算性质

• Acid pKa: 4.8854985
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.044041
• LogD (pH = 7.4): 4.2766905
• Log P: 6.752465
• 摩尔折射率: 111.3892 cm^3
• 极化性: 40.37345 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 闪点: 143.6 °F; 62 °C
• 质量偏移: M+5

安全信息

• 德国WGK号: 3
• 保存温度: -20°C

产品相关信息

• 纯度: 98% (CP)
• 同位素纯度: (Minimum 5D/molecule, with variable deuteration on C20)
• 运输包装: dry ice
• Mol. Weight: mol wt 333.42 by atom % calculation
• Empirical Formula (Hill Notation): C22D5H27O2

详细说明

Sigma Aldrich - 733326

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.