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

• ChemBase ID: 104881
• Molecular Formular: C8H7NaO4
• Molecular Mass: 190.12855
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-acetyl-6-methyl-2-oxo-2H-pyran-4-olate
• IUPAC Traditional name: sodium 3-acetyl-6-methyl-2-oxopyran-4-olate; potassium 3-acetyl-6-methyl-2-oxopyran-4-olate
• Synonyms: 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; 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

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 6.49103
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.42374757
• LogD (pH = 7.4): -0.49248308
• Log P: 0.46595025
• Molar Refractivity: 53.9826 cm^3
• Polarizability: 15.508504 Å^3
• Polar Surface Area: 66.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~295 °C (dec.); ca 295°C dec.

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: UP8225000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22; R:22
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

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

DETAILS

MP Biomedicals - 02157528

Sodium Salt
Crystalline

Sigma Aldrich - 689521

Packaging
1 kg in poly bottle
10 kg in fiber drum

Sigma Aldrich - 30750

Packaging
100 g in poly bottle