11-methyldodecanoic acid

• ChemBase编号: 155476
• 分子式: C13H26O2
• 平均质量: 214.34434
• 单一同位素质量: 214.19328007
• SMILES: CC(C)CCCCCCCCCC(=O)O
• Canonical SMILES: CC(CCCCCCCCCC(=O)O)C
• InChI: InChI=1S/C13H26O2/c1-12(2)10-8-6-4-3-5-7-9-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)
• InChIKey: SIOLDWZBFABPJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-methyldodecanoic acid
• IUPAC传统名: isoundecylic acid
• 别名: 11-Methyldodecanoic acid; Isotridecanoic acid; 11-Methyllauric acid

登记号

• CAS号: 5681-98-1
• MDL号: MFCD00044078
• PubChem SID: 24897014; 162249614
• PubChem CID: 33002

理论计算性质

• Acid pKa: 4.9520197
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.109522
• LogD (pH = 7.4): 2.3503866
• Log P: 4.765327
• 摩尔折射率: 63.2282 cm^3
• 极化性: 25.182673 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

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: -20°C

产品相关信息

• 纯度: ≥98%
• Empirical Formula (Hill Notation): C13H26O2

详细说明

Sigma Aldrich - M7531

Biochem/physiol Actions
11-Methyl-lauric (11-Methyldodecanoic) acid is a methylated 13-carbon analog of the 12-carbon chain saturated fatty acid lauric acid. 11-Methyllauric may be used in comparative studies of the ability of medium chain saturated fatty acids to modulate inflammatory processes and to enhance skin permeation (drug delivery) formulations.