(1,2,3,7,8-13C5)octadec-9-enoic acid

• ChemBase编号: 136309
• 分子式: C18H34O2
• 平均质量: 287.42463419
• 单一同位素质量: 287.27265452
• SMILES: CCCCCCCC/C=C/[13CH2][13CH2]CCC[13CH2][13CH2][13C](=O)O
• Canonical SMILES: CCCCCCCC/C=C/[13CH2][13CH2]CCC[13CH2][13CH2][13C](=O)O
• InChI: InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+/i11+1,12+1,16+1,17+1,18+1
• InChIKey: ZQPPMHVWECSIRJ-CLWZAQNKSA-N

名称和登记号

名称

• IUPAC标准名: (1,2,3,7,8-^1^3C₅)octadec-9-enoic acid; (9E)-(1,2,3,7,8-^1^3C₅)octadec-9-enoic acid
• IUPAC传统名: (1,2,3,7,8-^1^3C₅)octadec-9-enoic acid; (9E)-(1,2,3,7,8-^1^3C₅)octadec-9-enoic acid
• 别名: 凝油酸-1,2,3,7,8-13C5; 反油酸-1,2,3,7,8-13C5; 反-9-十八烯酸-1,2,3,7,8-13C5; cis-9-Octadecenoic acid-1,2,3,7,8-13C5; Elainic acid-1,2,3,7,8-13C5; Oleic acid-1,2,3,7,8-13C5; trans-Oleic acid-1,2,3,7,8-13C5; Elaidic acid-1,2,3,7,8-13C5; trans-9-Octadecenoic acid-1,2,3,7,8-13C5

登记号

• CAS号: 1255644-48-4
• MDL号: MFCD19443637; MFCD17015277
• PubChem SID: 162230579
• PubChem CID: 71309720

理论计算性质

• Acid pKa: 4.9881673
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.155865
• LogD (pH = 7.4): 4.4022083
• Log P: 6.783798
• 摩尔折射率: 87.4022 cm^3
• 极化性: 34.16541 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 13-14 °C(lit.); 42-44 °C(lit.)
• 沸点: 194-195 °C/1.2 mmHg(lit.)
• 闪点: >110 °C; >230 °F
• 密度: 0.910 g/mL at 25 °C(lit.)
• 质量偏移: M+5

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 1
• 危险公开号: 38
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315
• 保存温度: -20°C

产品相关信息

• 纯度: 95% (CP); 99% (CP)
• 同位素纯度: 99 atom % 13C
• Mol. Weight: mol wt 287.37 by atom % calculation
• 线性分子式: CH3(CH2)7CH=CH(13CH2)2(CH2)3(13CH2)213COOH
• Empirical Formula (Hill Notation): 13C5C13H34O2

详细说明

Sigma Aldrich - 749079

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.

Sigma Aldrich - 722790

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.