2,5-dimethyl-4-oxo-4,5-dihydrofuran-3-yl acetate

• ChemBase编号: 145538
• 分子式: C8H10O4
• 平均质量: 170.1626
• 单一同位素质量: 170.0579088
• SMILES: CC1C(=O)C(=C(O1)C)OC(=O)C
• Canonical SMILES: CC(=O)OC1=C(C)OC(C1=O)C
• InChI: InChI=1S/C8H10O4/c1-4-7(10)8(5(2)11-4)12-6(3)9/h4H,1-3H3
• InChIKey: VPKIUOQJQJVLRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-4-oxo-4,5-dihydrofuran-3-yl acetate
• IUPAC传统名: 2,5-dimethyl-4-oxo-5H-furan-3-yl acetate
• 别名: 4-乙酰氧基-2,5-二甲基-3(2H)呋喃酮; 4-乙酰氧基-2,5-二甲基 -3-呋喃酮; Strawberry acetate; 4-Acetoxy-2,5-dimethyl-3(2H)furanone; Furaneol acetate; 4-Acetoxy-2,5-dimethyl-3(2H)-furanone; 2,5-Dimethyl-4-oxo-4,5-dihydrofuran-3-yl acetate

登记号

• CAS号: 4166-20-5
• MDL号: MFCD00799462
• PubChem SID: 162239743; 24901884
• PubChem CID: 61334
• FEMA编号: 3797
• Flavis Number: 13.099

理论计算性质

• Acid pKa: 9.178427
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.119498
• LogD (pH = 7.4): 0.11242017
• Log P: 0.11958899
• 摩尔折射率: 42.4442 cm^3
• 极化性: 16.112072 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 243 °C(lit.); 96-98°C/1mm
• 密度: 1.167 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.477(lit.)

安全信息

• TSCA收录: 否
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥85%; 95+%; 98%
• 级别: Halal; Kosher
• Empirical Formula (Hill Notation): C8H10O4