17-methyloctadecanoic acid

• ChemBase编号: 155309
• 分子式: C19H38O2
• 平均质量: 298.50382
• 单一同位素质量: 298.28718046
• SMILES: CC(C)CCCCCCCCCCCCCCCC(=O)O
• Canonical SMILES: CC(CCCCCCCCCCCCCCCC(=O)O)C
• InChI: InChI=1S/C19H38O2/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)
• InChIKey: YETXGSGCWODRAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 17-methyloctadecanoic acid
• IUPAC传统名: 17-methyloctadecanoic acid
• 别名: 17-Methyloctadecanoic acid; 17-Methylstearic acid

登记号

• CAS号: 2724-59-6
• MDL号: MFCD00083424
• PubChem SID: 162249447; 24897070
• PubChem CID: 3083779

理论计算性质

• Acid pKa: 4.9520197
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.7769337
• LogD (pH = 7.4): 5.0177984
• Log P: 7.4327393
• 摩尔折射率: 90.8342 cm^3
• 极化性: 36.247723 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

安全信息

• 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
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (capillary GC)
• Empirical Formula (Hill Notation): C19H38O2

详细说明

Sigma Aldrich - M6031

Application
17-Methylstearic acid (17-Methyloctadecanoic acid) {iso-C(19)} is a medium-chain saturated iso-fatty acid that may be used as a reference in the analysis of iso-fatty acids found in lipids and triglycerides.