3,4-dihydroxy-5-methyl-2,5-dihydrofuran-2-one

• ChemBase ID: 53288
• Molecular Formular: C5H6O4
• Molecular Mass: 130.09874
• Monoisotopic Mass: 130.02660867
• SMILES: O1C(=O)C(=C(C1C)O)O
• Canonical SMILES: CC1OC(=O)C(=C1O)O
• InChI: InChI=1S/C5H6O4/c1-2-3(6)4(7)5(8)9-2/h2,6-7H,1H3
• InChIKey: ASEPVSZWYGTTAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydroxy-5-methyl-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 3,4-dihydroxy-5-methyl-5H-furan-2-one
• Synonyms: 3,4-Dihydroxy-5-methylfuran-2(5H)-one

Database IDs

• CAS Number: 3566-57-2
• MDL Number: MFCD09954510
• PubChem SID: 162058051
• PubChem CID: 54676244

CALCULATED PROPERTIES

• Acid pKa: 5.0309086
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8319882
• LogD (pH = 7.4): -2.57827
• Log P: -0.23631397
• Molar Refractivity: 29.5259 cm^3
• Polarizability: 11.140744 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%