methyl (2H33)heptadecanoate

• ChemBase编号: 136526
• 分子式: C18H36O2
• 平均质量: 284.47724
• 单一同位素质量: 284.27153039
• SMILES: CCCCCCCCCCCCCCCCC(=O)OC
• Canonical SMILES: CCCCCCCCCCCCCCCCC(=O)OC
• InChI: InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2/h3-17H2,1-2H3
• InChIKey: HUEBIMLTDXKIPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (^2H₃₃)heptadecanoate
• IUPAC传统名: methyl (^2H₃₃)heptadecanoate
• 别名: Heptadecanoic acid-d33 methyl ester; Methyl margarate-d33; Methyl heptadecanoate-d33

登记号

• CAS号: 1219804-81-5
• MDL号: MFCD03428281
• PubChem SID: 162230796
• PubChem CID: 71309888

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 6.8470454
• LogD (pH = 7.4): 6.8470454
• Log P: 6.8470454
• 摩尔折射率: 86.4537 cm^3
• 极化性: 34.66299 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 29.8-30.3 °C(lit.)
• 沸点: 152-153 °C/0.05 mmHg(lit.)
• 闪点: >110 °C; >230 °F
• 质量偏移: M+33

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: ≥97.5% (GC); 98% (CP)
• 同位素纯度: ≥97.5 atom % D (NMR); 98 atom % D
• 有效期: (limited shelf life, expiry date on the label)
• Mol. Weight: mol wt 317.02 by atom % calculation
• 线性分子式: CD3(CD2)15COOCH3
• Empirical Formula (Hill Notation): C18D33H3O2

详细说明

Sigma Aldrich - 733148

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.