4-hydroxy-6-methyl-2H-pyran-2-one

• ChemBase编号: 69459
• 分子式: C6H6O3
• 平均质量: 126.11004
• 单一同位素质量: 126.03169405
• SMILES: c1(=O)cc(cc(o1)C)O
• Canonical SMILES: Oc1cc(C)oc(=O)c1
• InChI: InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3
• InChIKey: NSYSSMYQPLSPOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-6-methyl-2H-pyran-2-one
• IUPAC传统名: 4-hydroxy-6-methylpyran-2-one; triacetic acid lactone
• 别名: 3,5-二羟基山梨酸 δ-内酯; 4-羟基-6-甲基-2-吡喃酮; 3,5-Dihydroxysorbic acid δ-lactone; 4-Hydroxy-6-methyl-2-pyrone; 4-hydroxy-6-methyl-2H-pyran-2-one; 3,5-Dihydroxysorbic acid delta-lactone; 4-Hydroxy-6-methyl-2-oxo-2H-pyran; 4-Hydroxy-6-methyl-2-pyrone; 4-Hydroxy-6-methyl-2H-pyran-2-one 98%; 4-Hydroxy-6-methyl-2-pyrone; Triacetate lactone; 3,5-Dihydroxysorbic acid δ-lactone;4-Hydroxy-6-Methyl-2-Pyrone; 4-Hydroxy-6-Methyl-a-pyrone;; Triacetic acid lactone

登记号

• CAS号: 675-10-5
• EC号: 211-619-2
• MDL号: MFCD00006641
• Beilstein号: 113815
• PubChem SID: 24895638; 162035185; 24879748
• PubChem CID: 54675757
• Chemspider ID: 10229807
• 维基百科标题: Triacetic_acid_lactone

理论计算性质

• Acid pKa: 7.667549
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.5461397
• LogD (pH = 7.4): 0.36161023
• Log P: 0.5490816
• 摩尔折射率: 33.8069 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: 8.60 g L-1 at 20°C in H₂O
• 外观: light yellow crystal powder
• 熔点: 188-190 °C; 188-190 °C (dec.)(lit.); 188-190(dec.)°C; ca 186°C dec.
• 沸点: 285.9 °C
• 闪点: 127.9 °C
• 密度: 1.348 g cm^-3

安全信息

• 保存注意事项: IRRITANT; Irritant
• RTECS编号: UQ1000000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36; 26-37
• TSCA收录: false; 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• 主要危害: Moderately Toxic
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥98.0% (CH); 95+%; 98%
• 级别: purum
• Empirical Formula (Hill Notation): C6H6O3
• 分类: Genuine Natural Compounds

详细说明

Sigma Aldrich - H43415

包装
5, 25 g in glass bottle

参考文献

• Can participate in annulation reactions, due to the relatively high acidity of the C-H bond at the 3-position: a three-component reaction with isocyanides and dialkyl acetylene dicarboxylates affords annulated 4H-pyrans: Tetrahedron, 62, 3016 (2006). For reaction scheme, see: tert-Butyl isocyanide, L19747.