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

• ChemBase编号: 85663
• 分子式: C6H6O3
• 平均质量: 126.11004
• 单一同位素质量: 126.03169405
• SMILES: o1c(c(c(=O)cc1)O)C
• Canonical SMILES: O=c1ccoc(c1O)C
• InChI: InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3
• InChIKey: XPCTZQVDEJYUGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-2-methyl-4H-pyran-4-one
• IUPAC传统名: talmon
• 别名: 2-甲基-3-羟基-4-吡喃酮; 2-甲基-3-羟基-4-吡喃酮; 麦芽醇; 麦芽酚; 3-羟基-2-甲基-4-吡喃酮 溶液; 麦芽酚 溶液; 3-羟基-2-甲基-4-吡喃酮; 3-Hydroxy-2-methyl-4-pyrone; 3-Hydroxy-2-methyl-4-pyrone; Maltol; 3-Hydroxy-2-methyl-4-pyrone solution; Maltol solution; 3-Hydroxy-2-methyl-4H-pyran-4-one; 3-HYDROXY-2-METHYL-1,4-PYRONE; Maltol; 3-HYDROXY-2-METHYL-4-PYRONE; Larixinic acid; Palatone; Veltol; Maltol

登记号

• CAS号: 118-71-8
• EC号: 204-271-8
• MDL号: MFCD00006578
• Beilstein号: 112169
• 默克索引号: 145713
• PubChem SID: 24879746; 24901223; 24895637; 162072779; 24901222; 24901224
• PubChem CID: 8369
• CHEMBL: 31422
• Chemspider ID: 8066
• FEMA编号: 2656
• 美国药典/FDA物质标识码: 3A9RD92BS4
• 维基百科标题: Maltol
• 欧洲委员会编号: 148
• Flavis Number: 7.014

理论计算性质

• Acid pKa: 9.450467
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.54637927
• LogD (pH = 7.4): 0.54257965
• Log P: 0.5464279
• 摩尔折射率: 33.722 cm^3
• 极化性: 12.004696 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

• 溶解度: methanol: soluble50 mg/mL, clear
• 外观: Powder
• 熔点: 160-162 °C; 160-164 °C(lit.); 160-165°C; 161 - 162°C; 161-163°C; 161-165°C
• 沸点: 170°C/100mm; 170°C/100mm; 205 °C
• 闪点: 204.8 °F; 95°C; 95°C(203°F); 96 °C
• 自燃点: 1364 °F
• 密度: 1.046 g/mL at 25 °C; 1.348 g/cm^3
• 折射率: n20/D 1.541
• 疏水性(logP): 0.1
• 感官: chocolate

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: Harmful/Irritant
• RTECS编号: UQ1050000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 2; 3
• 危险公开号: 20/22; 22-36/37/38; R:22
• 安全公开号: 26-36/37; S:36/37/39
• TSCA收录: 是
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• 爆炸极限: 25 %
• GHS危险声明: H301-H315-H319-H335; H302-H315-H319-H335; H302-H332
• GHS警示性声明: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• 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: ≥98.0% (T); ≥98.0% (TLC); ≥99.0%; 95%; 97%; 98%; 99%
• 浓度: 1 wt. % in benzyl alcohol
• 级别: FG; Halal; Kosher; natural; NI; purum
• Empirical Formula (Hill Notation): C6H6O3
• 分类: Genuine Natural Compounds

详细说明

MP Biomedicals - 02157474

(Maltol)

MP Biomedicals - 05205567

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W265608

包装
1 kg in poly bottle
5, 10 kg in poly drum
1 sample in glass bottle
25 kg in fiber drum
250 g in poly bottle

Sigma Aldrich - H43407

包装
25, 100 g in poly bottle

Sigma Aldrich - W265624

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