sodium 3-acetyl-6-methyl-2-oxo-2H-pyran-4-olate

• ChemBase编号: 104881
• 分子式: C8H7NaO4
• 平均质量: 190.12855
• 单一同位素质量: 190.02420299
• SMILES: [Na+].CC(=O)c1c([O-])cc(C)oc1=O
• Canonical SMILES: Cc1cc([O-])c(c(=O)o1)C(=O)C.[Na+]
• InChI: InChI=1S/C8H8O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3,10H,1-2H3;/q;+1/p-1
• InChIKey: ZPNRBQVNNIDJHX-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 3-acetyl-6-methyl-2-oxo-2H-pyran-4-olate
• IUPAC传统名: sodium 3-acetyl-6-methyl-2-oxopyran-4-olate; potassium 3-acetyl-6-methyl-2-oxopyran-4-olate
• 别名: 3-乙酰基-6-甲基-2,4-吡喃二酮 钠盐; 脱氢乙酸 钠盐; 脱氢醋酸钠; 2-Acetyl-5-hydroxy-3-oxo-4-hexenoic acid δ-lactone sodium salt; Dehydroacetic acid sodium salt; 3-Acetyl-4-hydroxy-6-methyl-2-pyrone sodium salt; Dehydroacetic acid sodium salt; Sodium dehydroacetate; 2-Acetyl-5-hydroxy-3-oxo-4-hexenoic acid δ-lactone; DEHYDROACETIC ACID SODIUM SALT

登记号

• CAS号: 4418-26-2
• EC号: 224-580-1
• MDL号: MFCD00040583
• Beilstein号: 4893653
• PubChem SID: 24858599; 162093300
• PubChem CID: 23681141

理论计算性质

• Acid pKa: 6.49103
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.42374757
• LogD (pH = 7.4): -0.49248308
• Log P: 0.46595025
• 摩尔折射率: 53.9826 cm^3
• 极化性: 15.508504 Å^3
• 极化表面积: 66.43 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

• 熔点: ~295 °C (dec.); ca 295°C dec.

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: UP8225000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 1
• 危险公开号: 22; R:22
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• GHS警示性声明: P264-P270-P301+P312-P330-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: ≥98.0% (NT); 97%; 99.0-100.3% (w/w) (T)
• 级别: Lonza quality
• 杂质: ≤0.5 % (w/w) water (Karl Fischer)
• Empirical Formula (Hill Notation): C8H7NaO4

详细说明

MP Biomedicals - 02157528

Sodium Salt
Crystalline

Sigma Aldrich - 689521

包装
1 kg in poly bottle
10 kg in fiber drum

Sigma Aldrich - 30750

包装
100 g in poly bottle