(1,2-13C2)decanoic acid

• ChemBase编号: 134750
• 分子式: C10H20O2
• 平均质量: 174.24990968
• 单一同位素质量: 174.15303956
• SMILES: CCCCCCCC[13CH2][13C](=O)O
• Canonical SMILES: CCCCCCCC[13CH2][13C](=O)O
• InChI: InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/i9+1,10+1
• InChIKey: GHVNFZFCNZKVNT-OJJJIBSVSA-N

名称和登记号

名称

• IUPAC标准名: (1,2-^1^3C₂)decanoic acid
• IUPAC传统名: (1,2-^1^3C₂)decanoic acid
• 别名: 羊蜡酸-1,2-13C2; 癸酸-1,2-13C2; Capric acid-1,2-13C2; Decanoic acid-1,2-13C2; 1-Decanoic Acid-13C2; 1-Nonanecarboxylic Acid-13C2; Capric Acid-13C2; Caprinic Acid-13C2; Caprynic Acid-13C2; Decoic Acid-13C2; Decylic Acid-13C2; Emery 659-13C2; Lunac 10-95-13C2; Lunac 10-98-13C2; Lunac 10-98E-13C2; NAA 102-13C2; NSC 5025-13C2; Prifac 2906-13C2; Prifac 296-13C2; n-Capric Acid-13C2; n-Decanoic Acid-13C2; n-Decoic Acid-13C2; n-Decylic Acid-13C2; Decanoic Acid-1,2-13C2

登记号

• CAS号: 287111-30-2
• MDL号: MFCD01075563
• PubChem SID: 24881191; 162229026
• PubChem CID: 16217385

理论计算性质

• Acid pKa: 4.9520197
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9333653
• LogD (pH = 7.4): 1.1742302
• Log P: 3.5891707
• 摩尔折射率: 49.4776 cm^3
• 极化性: 19.6566 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 30-32 °C(lit.)
• 沸点: 268-270 °C(lit.)
• 闪点: 110 °C; 230 °F
• 密度: 0.903 g/mL at 25 °C
• 质量偏移: M+2

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

产品相关信息

• 同位素纯度: 99 atom % 13C
• Mol. Weight: mol wt 174.24 by atom % calculation
• 线性分子式: CH3(CH2)713CH213CO2H

详细说明

Sigma Aldrich - 587818

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - D212527

Labelled Decanoic Acid (D212525). Decanoic acid is used in manufacturing of esters for artificial fruit flavors and perfumes.

参考文献

• Oro, L., et al.: Acta Pharmacol. Toxicol., 18, 141 (1961)