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

• ChemBase ID: 141196
• Molecular Formular: C5H6O3
• Molecular Mass: 114.09934
• Monoisotopic Mass: 114.03169405
• SMILES: CC1=C(C(=O)CO1)O
• Canonical SMILES: O=C1COC(=C1O)C
• InChI: InChI=1S/C5H6O3/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3
• InChIKey: DLVYTANECMRFGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-5-methyl-2,3-dihydrofuran-3-one
• IUPAC Traditional name: 4-hydroxy-5-methyl-2H-furan-3-one
• Synonyms: 4-Hydroxy-5-methylfuran-3(2H)-one; 4-Hydroxy-5-methyl-3-furanone; 4-羟基-5-甲基-3(2H)-呋喃酮

Database IDs

• CAS Number: 19322-27-1
• EC Number: 242-961-0
• MDL Number: MFCD02752619
• PubChem SID: 24901822; 162235431; 24879836
• PubChem CID: 4564493
• FEMA ID: 3635
• Flavis Number: 13.085

CALCULATED PROPERTIES

• Acid pKa: 7.6707463
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.36292183
• LogD (pH = 7.4): -0.5463448
• Log P: -0.36000153
• Molar Refractivity: 28.7988 cm^3
• Polarizability: 10.436676 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-133 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: 95+%; 97%; 98%
• Grade: Halal; Kosher
• Linear Formula: C4OH2OCH3OH

DETAILS

Sigma Aldrich - 560006

Packaging
5 g in glass bottle

Sigma Aldrich - W363501

Packaging
1 kg in poly bottle
1 sample in glass bottle
25, 100 g in poly bottle