docos-13-enoic acid

• ChemBase编号: 102430
• 分子式: C22H42O2
• 平均质量: 338.56768
• 单一同位素质量: 338.31848058
• SMILES: CCCCCCCC/C=C/CCCCCCCCCCCC(=O)O
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)
• InChIKey: DPUOLQHDNGRHBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: docos-13-enoic acid; (13E)-docos-13-enoic acid
• IUPAC传统名: 13-docosenoic acid; trans-13-docosenoic acid
• 别名: 油菜酸; 顺式-13-二十二烯酸; 芥酸; cis-13-Docosenoic acid; ERUCIC ACID; trans-13-Docosenoic acid; Brassidic acid; ERUCIC ACID, PRACT; Prifac 2990; Erucic acid; trans-13-Docosenoic acid; BRASSIDIC ACID

登记号

• CAS号: 112-86-7; 506-33-2
• EC号: 204-011-3; 208-035-5
• MDL号: MFCD00002742; MFCD00063188
• Beilstein号: 1728049
• PubChem SID: 24894510; 24869150; 24869153; 24892037; 162090192
• PubChem CID: 5281116; 5282772
• CHEBI ID: 28792
• CHEMBL: 1173380
• Chemspider ID: 4444561
• KEGG ID: C08316
• 美国药典/FDA物质标识码: 075441GMF2
• 维基百科标题: Erucic_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): 7.9062676
• LogD (pH = 7.4): 6.1471324
• Log P: 8.562073
• 摩尔折射率: 105.8062 cm^3
• 极化性: 41.547195 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Insoluble in water; Soluble in methanol and ethanol
• 外观: crystalline; White waxy solid
• 熔点: 28-32 °C(lit.); 33.8°C
• 沸点: 358 °C/400 mmHg(lit.); 381.5 °C (decomposes)
• 闪点: 113 °C; 235.4 °F; 349.9°C (661.82°F)
• 密度: 0.860 g/cm^3

安全信息

• 保存条件: 0°C; Room Temperature (15-30°C)
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C; 2-8°C

产品相关信息

• 纯度: ~90% (GC); ~98%; ≥99% (capillary GC); ≥99.0% (GC); 98%
• 级别: analytical standard; technical
• 有效期: (limited shelf life, expiry date on the label)
• 线性分子式: CH3(CH2)7CH=CH(CH2)11COOH

详细说明

MP Biomedicals - 02154861

(trans-13-Docosenoic acid) Purity: 98% Crystalline

MP Biomedicals - 02101650

Crystalline
Purity: ~98%

MP Biomedicals - 05211759

MP Biomedicals Rare Chemical collection

Sigma Aldrich - E3385

包装
1, 5 g in poly bottle

Sigma Aldrich - 45630

包装
1 kg in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 45630.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.