2,6,10,14-tetramethylpentadecanoic acid

• ChemBase编号: 129109
• 分子式: C19H38O2
• 平均质量: 298.50382
• 单一同位素质量: 298.28718046
• SMILES: O=C(O)C(CCCC(CCCC(C)CCCC(C)C)C)C
• Canonical SMILES: CC(CCCC(C(=O)O)C)CCCC(CCCC(C)C)C
• InChI: InChI=1S/C19H38O2/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19(20)21/h15-18H,6-14H2,1-5H3,(H,20,21)
• InChIKey: PAHGJZDQXIOYTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6,10,14-tetramethylpentadecanoic acid
• IUPAC传统名: pristanic acid
• 别名: Pristanic acid; 2,6,10,14-Tetramethylpentadecanoic acid; Pristanic acid solution

登记号

• CAS号: 1189-37-3
• EC号: 200-578-6
• MDL号: MFCD05664739
• PubChem SID: 162223408
• PubChem CID: 123929
• CHEBI ID: 51340
• Chemspider ID: 110458
• 维基百科标题: Pristanic_acid

理论计算性质

• Acid pKa: 4.999794
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.596976
• LogD (pH = 7.4): 4.845235
• Log P: 7.216058
• 摩尔折射率: 90.7029 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: 13
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: ethanol solution
• 闪点: 14 °C; 57.2 °F

安全信息

• 欧盟危险性物质标志: 易燃性(Flammable) (F)
• 联合国危险货物编号: 1170
• 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
• 安全公开号: 7-16
• GHS危险品标识: GHS02
• GHS警示词: Danger
• GHS危险声明: H225
• GHS警示性声明: P210
• 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 1170 3/PG 2
• 保存温度: -20°C

产品相关信息

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

详细说明

Sigma Aldrich - P6617

Biochem/physiol Actions
Oxidation product of fatty acids in the diet, particularly phytanic acid. Phytanic acid is oxidized by alpha oxidation yielding pristanic acid, which is subsequently degraded by peroxisomal beta oxidation. Several inborn errors of metabolism with one or more deficiencies in the phytanic acid and pristanic acid breakdown have been described.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. P6617.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.