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

• ChemBase ID: 140394
• Molecular Formular: C8H9NaO5
• Molecular Mass: 208.14383
• Monoisotopic Mass: 208.03476767
• SMILES: Cc1cc(c(c(=O)o1)C(=O)C)[O-].O.[Na+]
• Canonical SMILES: Cc1cc([O-])c(c(=O)o1)C(=O)C.O.[Na+]
• InChI: InChI=1S/C8H8O4.Na.H2O/c1-4-3-6(10)7(5(2)9)8(11)12-4;;/h3,10H,1-2H3;;1H2/q;+1;/p-1
• InChIKey: XBTXRILZQWUAPE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-acetyl-6-methyl-2-oxo-2H-pyran-4-olate hydrate
• IUPAC Traditional name: sodium 3-acetyl-6-methyl-2-oxopyran-4-olate hydrate
• Synonyms: 3-Acetyl-4-hydroxy-6-methyl-2-pyrone sodium salt monohydrate; Dehydroacetic acid sodium salt monohydrate; 3-乙酰基-4-羟基-6-甲基-2-吡喃酮 钠盐 一水合物; 脱氢乙酸 钠盐 一水合物

Database IDs

• CAS Number: 64039-28-7
• MDL Number: MFCD01694098
• PubChem SID: 162234638
• PubChem CID: 23692662

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

Safety Information

• RTECS: UP8400000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98.0-101.0% (w/w) (T)
• Grade: Lonza quality
• Impurities: 8.2-9.5 % (w/w) water (Karl Fischer)
• Empirical Formula (Hill Notation): C8H7NaO4 · H2O

DETAILS

Sigma Aldrich - 689424

Packaging
1 kg in poly bottle
10 kg in fiber drum