(5Z,8Z,11Z,14Z,17Z)-(18,19,19,20,20,20-2H6)icosa-5,8,11,14,17-pentaenoic acid; (5Z,8Z,11Z,14Z,17Z)-(19,19,20,20,20-2H5)icosa-5,8,11,14,17-pentaenoic acid

• ChemBase编号: 144277
• 分子式: C40H60O4
• 平均质量: 604.902
• 单一同位素质量: 604.4491604
• SMILES: C(=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O)CC.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
• Canonical SMILES: CCC=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
• InChI: InChI=1S/2C20H30O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2*3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b2*4-3-,7-6-,10-9-,13-12-,16-15-
• InChIKey: LMRIXCSKVMOQDF-GXEFYHESSA-N

名称和登记号

名称

• IUPAC标准名: (5Z,8Z,11Z,14Z,17Z)-(18,19,19,20,20,20-^2H₆)icosa-5,8,11,14,17-pentaenoic acid; (5Z,8Z,11Z,14Z,17Z)-(19,19,20,20,20-^2H₅)icosa-5,8,11,14,17-pentaenoic acid
• IUPAC传统名: (5Z,8Z,11Z,14Z,17Z)-(18,19,19,20,20,20-^2H₆)icosa-5,8,11,14,17-pentaenoic acid; (5Z,8Z,11Z,14Z,17Z)-(19,19,20,20,20-^2H₅)icosa-5,8,11,14,17-pentaenoic acid
• 别名: EPD-d5; Timnodonic acid-d5; cis-5,8,11,14,17-Eicosapentaenoic acid-19,19,20,20,20-d5

登记号

• PubChem SID: 162238492
• PubChem CID: 71311073

理论计算性质

• Acid pKa: 4.819772
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.4632735
• LogD (pH = 7.4): 3.6901412
• Log P: 6.2252493
• 摩尔折射率: 101.0706 cm^3
• 极化性: 36.914207 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 26
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: -54--53 °C(lit.)
• 闪点: 199.4 °F; 93 °C
• 密度: 0.958 g/mL at 25 °C
• 质量偏移: M+11

安全信息

• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 德国WGK号: 3
• 危险公开号: 34
• 安全公开号: 26-36/37/39-45
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H314
• GHS警示性声明: P280-P305 + P351 + P338-P310
• 保存温度: -20°C

产品相关信息

• 纯度: 98% (CP)
• 同位素纯度: (Minimum 5D per molecule, with variable deuteration on C18)
• Mol. Weight: mol wt 307.43 by atom % calculation
• Empirical Formula (Hill Notation): C20D5H25O2