4-hydroxy-3,6-dimethyl-2H-pyran-2-one

• ChemBase ID: 296124
• Molecular Formular: C7H8O3
• Molecular Mass: 140.13662
• Monoisotopic Mass: 140.04734412
• SMILES: Cc1cc(c(c(=O)o1)C)O
• Canonical SMILES: Cc1cc(O)c(c(=O)o1)C
• InChI: InChI=1S/C7H8O3/c1-4-3-6(8)5(2)7(9)10-4/h3,8H,1-2H3
• InChIKey: VVBIGJOVPZMWGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3,6-dimethyl-2H-pyran-2-one
• IUPAC Traditional name: 4-hydroxy-3,6-dimethylpyran-2-one
• Synonyms: 3,6-Dimethyl-4-hydroxy-2-pyrone; 3,6-二甲基-4-羟基-2-吡喃酮

Database IDs

• CAS Number: 5192-62-1
• MDL Number: MFCD00090424
• PubChem SID: 180681655
• PubChem CID: 54690337

CALCULATED PROPERTIES

• Acid pKa: 7.6338854
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.94145393
• LogD (pH = 7.4): 0.74506176
• Log P: 0.9446321
• Molar Refractivity: 38.164 cm^3
• Polarizability: 13.83092 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209-211°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%