4-methoxy-2,5-dihydrofuran-2-one

• ChemBase ID: 147588
• Molecular Formular: C5H6O3
• Molecular Mass: 114.09934
• Monoisotopic Mass: 114.03169405
• SMILES: COC1=CC(=O)OC1
• Canonical SMILES: COC1=CC(=O)OC1
• InChI: InChI=1S/C5H6O3/c1-7-4-2-5(6)8-3-4/h2H,3H2,1H3
• InChIKey: VOYDEHILKLSVNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 4-methoxy-5H-furan-2-one
• Synonyms: 4-Methoxy-2(5H)-furanone; 4-甲氧基-2(5H)-呋喃酮

Database IDs

• CAS Number: 69556-70-3
• MDL Number: MFCD00071565
• Beilstein Number: 110228
• PubChem SID: 162241775; 24862006
• PubChem CID: 643477

CALCULATED PROPERTIES

• Acid pKa: 6.48653
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.063987195
• LogD (pH = 7.4): -0.98081964
• Log P: -0.021403922
• Molar Refractivity: 27.8909 cm^3
• Polarizability: 10.503513 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-64 °C(lit.)
• Boiling Point: 105 °C/0.5 mmHg(lit.)

Safety Information

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

Pharmacology Properties

• Gene Information: human ... CYP1A2(1544)

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C5H6O3

DETAILS

Sigma Aldrich - 360872

Packaging
5 g in glass bottle