3-hexyl-4-(2H3)methyl-2,5-dihydrofuran-2,5-dione

• ChemBase编号: 169986
• 分子式: C11H16O3
• 平均质量: 196.24294
• 单一同位素质量: 196.10994437
• SMILES: C1(=C(C(=O)OC1=O)C)CCCCCC
• Canonical SMILES: CCCCCCC1=C(C)C(=O)OC1=O
• InChI: InChI=1S/C11H16O3/c1-3-4-5-6-7-9-8(2)10(12)14-11(9)13/h3-7H2,1-2H3
• InChIKey: SAYHBWSPMUSNEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hexyl-4-(^2H₃)methyl-2,5-dihydrofuran-2,5-dione
• IUPAC传统名: 3-hexyl-4-(^2H₃)methylfuran-2,5-dione
• 别名: 3-Hexyl-4-(methyl-d3)-2,5-furandione; Hexyl(methyl-d3)maleic Anhydride; 3-Hexyl-4-(methyl-d3)furan-2,5-dione; 2-Hexyl-3-methylmaleic Anhydride-d3

登记号

• PubChem SID: 162264118
• PubChem CID: 71317248

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5738688
• LogD (pH = 7.4): 3.5738688
• Log P: 3.5738688
• 摩尔折射率: 53.1208 cm^3
• 极化性: 20.86801 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H297172

Labelled 2-Hexyl-3-methylmaleic Anhydride (H297170). An ingredient present in the volatile oils of California raisins and almond hulls, possible insect attractants.

参考文献

• Buttery, R., et al.: J. Agric. Food Chem., 28, 1336 (1980)