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

• ChemBase ID: 119058
• Molecular Formular: C8H8O4
• Molecular Mass: 168.14672
• Monoisotopic Mass: 168.04225874
• SMILES: c1(c(oc(cc1=O)C)O)C(=O)C
• Canonical SMILES: Cc1cc(=O)c(c(o1)O)C(=O)C
• InChI: InChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,11H,1-2H3
• InChIKey: JEQRBTDTEKWZBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-2-hydroxy-6-methyl-4H-pyran-4-one
• IUPAC Traditional name: dehydroacetic acid
• Synonyms: 3-acetyl-2-hydroxy-6-methyl-4H-pyran-4-one; Biocide 470F; Methylacetopyronone; Dehydroacetic acid

Database IDs

• CAS Number: 520-45-6
• EC Number: 208-293-9
• PubChem SID: 162102609
• PubChem CID: 54678494; 10623
• CHEMBL: 284127
• Chemspider ID: 10177
• MeSH Name: dehydroacetic+acid
• Unique Ingredient Identifier: 2KAG279R6R
• Wikipedia Title: Dehydroacetic_acid

CALCULATED PROPERTIES

• Acid pKa: 7.3514056
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.84003216
• LogD (pH = 7.4): 0.5202394
• Log P: 0.8461024
• Molar Refractivity: 52.6585 cm^3
• Polarizability: 15.793163 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White crystals
• Melting Point: 108.85°C (382K)
• Boiling Point: 269.85°C (543K)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R22
• Safety Statements: S2
• EU Index: 607-163-00-2

Product Information

• Classification: Derivatives & analogs of Natural Compounds