3-hydroxy-5-(13C)methyl-4-methyl-2,5-dihydro(5-13C)furan-2-one

• ChemBase编号: 136553
• 分子式: C6H8O3
• 平均质量: 130.11122968
• 单一同位素质量: 130.05405379
• SMILES: CC1=C(C(=O)O[13CH]1[13CH3])O
• Canonical SMILES: [13CH3][13CH]1OC(=O)C(=C1C)O
• InChI: InChI=1S/C6H8O3/c1-3-4(2)9-6(8)5(3)7/h4,7H,1-2H3/i2+1,4+1
• InChIKey: UNYNVICDCJHOPO-NDLBAUGKSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-5-(^1^3C)methyl-4-methyl-2,5-dihydro(5-^1^3C)furan-2-one
• IUPAC传统名: 3-hydroxy-5-(^1^3C)methyl-4-methyl(5-^1^3C)-5H-furan-2-one
• 别名: Caramel furanone (5-13C, 5-methyl-13C); Sotolon (5-13C, 5-methyl-13C); Sugar lactone (5-13C, 5-methyl-13C); 3-Hydroxy-4-methyl-5-methyl-13C-2(5H)-furanone-5-13C

登记号

• MDL号: MFCD20264868
• PubChem SID: 162230823
• PubChem CID: 71309911

理论计算性质

• Acid pKa: 9.276714
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.67782164
• LogD (pH = 7.4): 0.6721653
• Log P: 0.6778942
• 摩尔折射率: 31.9156 cm^3
• 极化性: 12.255315 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 184 °C(lit.)
• 闪点: >110 °C; >230 °F
• 质量偏移: M+2

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: 95% (CP)
• 同位素纯度: 99 atom % 13C
• Mol. Weight: mol wt 130.09 by atom % calculation
• Empirical Formula (Hill Notation): 13C2C4H8O3

详细说明

Sigma Aldrich - 733849

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.