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

• ChemBase ID: 183000
• Molecular Formular: C8H8O4
• Molecular Mass: 168.14672
• Monoisotopic Mass: 168.04225874
• SMILES: c1(c(=O)oc(cc1O)C)C(=O)C
• Canonical SMILES: Cc1cc(O)c(c(=O)o1)C(=O)C
• InChI: InChI=1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,10H,1-2H3
• InChIKey: PKLPQOJFHFGVBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-4-hydroxy-6-methyl-2H-pyran-2-one
• IUPAC Traditional name: 3-acetyl-4-hydroxy-6-methylpyran-2-one
• Synonyms: 3-Acetyl-4-hydroxy-6-methyl-2-pyrone; Dehydroacetic acid; 3-acetyl-4-hydroxy-6-methyl-2H-pyran-2-one; 脱氢醋酸

Database IDs

• CAS Number: 520-45-6
• EC Number: 208-293-9
• MDL Number: MFCD00066709; MFCD00006634
• Beilstein Number: 6129
• Merck Index: 142865
• PubChem SID: 164238910
• PubChem CID: 54678494

CALCULATED PROPERTIES

• Acid pKa: 6.49103
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.42374757
• LogD (pH = 7.4): -0.49248308
• Log P: 0.46595025
• Molar Refractivity: 43.4323 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

• Melting Point: 109-113°C
• Boiling Point: 269-270°C
• Flash Point: 157°C(314°F)
• Hydrophobicity(logP): 1.023

Safety Information

• RTECS: UP8050000
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 2
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A

Product Information

• Purity: 95%; 98%
• Classification: Genuine Natural Compounds