methyl (13S)-13-hydroxy-13-[(2R,3S)-3-pentyloxiran-2-yl]trideca-5,8,11-trienoate

• ChemBase编号: 153686
• 分子式: C21H34O4
• 平均质量: 350.49226
• 单一同位素质量: 350.24570957
• SMILES: CCCCC[C@H]1[C@H](O1)[C@H](/C=C/C/C=C/C/C=C/CCCC(=O)OC)O
• Canonical SMILES: CCCCC[C@@H]1O[C@@H]1[C@H](/C=C/C/C=C/C/C=C/CCCC(=O)OC)O
• InChI: InChI=1S/C21H34O4/c1-3-4-12-16-19-21(25-19)18(22)15-13-10-8-6-5-7-9-11-14-17-20(23)24-2/h6-9,13,15,18-19,21-22H,3-5,10-12,14,16-17H2,1-2H3/t18-,19-,21+/m0/s1
• InChIKey: DBXPKRNKMVEUMA-IRFCIJBXSA-N

名称和登记号

名称

• IUPAC标准名: methyl (13S)-13-hydroxy-13-[(2R,3S)-3-pentyloxiran-2-yl]trideca-5,8,11-trienoate
• IUPAC传统名: methyl (13S)-13-hydroxy-13-[(2R,3S)-3-pentyloxiran-2-yl]trideca-5,8,11-trienoate
• 别名: Methyl 14(S),15(S)-epoxy-13(S)-hydroxy-(5Z,8Z,11Z)-eicosatrienoate

登记号

• EC号: 203-777-6
• MDL号: MFCD04040011
• PubChem SID: 162247825
• PubChem CID: 71311717

理论计算性质

• Acid pKa: 13.748486
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.876072
• LogD (pH = 7.4): 4.8760715
• Log P: 4.876072
• 摩尔折射率: 104.3349 cm^3
• 极化性: 40.029575 Å^3
• 极化表面积: 59.06 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: hexane solution
• 闪点: -14.8 °F; -26 °C

安全信息

• 欧盟危险性物质标志: 易燃性(Flammable) (F); 环境危害性(Nature polluting) (N); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1208
• 德国WGK号: 2
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 11-38-48/20-51/53-62-65-67
• 安全公开号: 9-16-29-33-36/37-61-62
• GHS危险品标识: GHS02; GHS07; GHS08; GHS09
• GHS警示词: Danger
• GHS危险声明: H225-H304-H315-H336-H361f-H373-H411
• GHS警示性声明: P210-P261-P273-P281-P301 + P310-P331
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1208 3/PG 2
• 保存温度: -20°C

产品相关信息

• 纯度: ≥95% (HPLC)
• 运输包装: dry ice
• Empirical Formula (Hill Notation): C21H34O4

详细说明

Sigma Aldrich - M9065

Other Notes
15-Lipoxygenase product of arachidonic acid, formed by a similar biosynthesis as hepoxilins