2-ethyl-3-hydroxy-4H-pyran-4-one

• ChemBase编号: 112550
• 分子式: C7H8O3
• 平均质量: 140.13662
• 单一同位素质量: 140.04734412
• SMILES: CCc1c(O)c(=O)cco1
• Canonical SMILES: CCc1occc(=O)c1O
• InChI: InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3
• InChIKey: YIKYNHJUKRTCJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-3-hydroxy-4H-pyran-4-one
• IUPAC传统名: ethyl maltol
• 别名: 2-乙基-3-羟基-4H-吡喃-4-酮; 乙基麦芽酚; 乙基麦芽酚; 2-乙基-3-羟基-4H-吡喃-4-酮; 3-Hydroxy-2-methyl-4H-pyran-4-one; 2-Methyl-3-hydroxy-4-pyrone; 2-Methyl-3-hydroxypyran-4-one; 2-Methyl-3-hydroxypyrone; 3-Hydroxy-2-methyl-1,4-pyrone; Larixic Acid; Larixin; NSC 2829; NSC 404458; Palatone; Veltol; Maltol; 2-ethyl-3-hydroxy-4H-pyran-4-one; ETHYL MALTOL; 2-Ethyl pyromeconic acid; 2-ethyl-3-hydroxy-4-pyrone; 2-Ethyl-3-hydroxy-4H-pyran-4-one; Ethyl maltol; Ethyl maltol; 2-Ethyl-3-hydroxy-4H-pyran-4-one

登记号

• CAS号: 118-71-8; 4940-11-8
• EC号: 225-582-5
• MDL号: MFCD00059795
• PubChem SID: 24865832; 162097466; 24901730
• PubChem CID: 21059
• CHEMBL: 121557
• Chemspider ID: 19804
• FEMA编号: 3487
• 维基百科标题: Ethyl_maltol
• 欧洲委员会编号: 692
• Flavis Number: 7.047

理论计算性质

• Acid pKa: 9.5311165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0689099
• LogD (pH = 7.4): 1.0657519
• Log P: 1.0689503
• 摩尔折射率: 38.246 cm^3
• 极化性: 13.83092 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: White crystalline powder; White to Off-White Solid
• 熔点: 162-164°C; 85-95 °C(lit.); 85–95 °C; 92°C
• 沸点: 161°C
• 疏水性(logP): 0.629
• 感官: caramel

安全信息

• 保存条件: Refrigerator
• RTECS编号: UQ0840000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22; R22
• 安全公开号: 36; S36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

药理学性质

• 过敏源: no known allergens

产品相关信息

• 纯度: ≥99%; 95%; 99%
• 级别: FG; Halal; Kosher
• Empirical Formula (Hill Notation): C7H8O3

详细说明

MP Biomedicals - 05224585

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W348708

包装
1 kg in poly bottle
5 kg in poly drum
1 sample in glass bottle
100 g in poly bottle
25 kg in fiber drum

Sigma Aldrich - 412929

包装
25, 100 g in poly bottle

Toronto Research Chemicals - M160130

A fragrance molecule used in flavor enhancers and fragrances.

参考文献

• Gohil, V., et al.: Nat. Biotechnol., 28, 249 (2010)
• Huang, Y., et al.: J. Food Sci., 75, C121 (2010)
• Tsuji, H., et al.: J. Food Sci., 75, C79 (2010)