4-hydroxyoxolan-2-one

• ChemBase ID: 302685
• Molecular Formular: C4H6O3
• Molecular Mass: 102.08864
• Monoisotopic Mass: 102.03169405
• SMILES: C1C(COC1=O)O
• Canonical SMILES: OC1CC(=O)OC1
• InChI: InChI=1S/C4H6O3/c5-3-1-4(6)7-2-3/h3,5H,1-2H2
• InChIKey: FUDDLSHBRSNCBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxyoxolan-2-one
• IUPAC Traditional name: 4-hydroxyoxolan-2-one
• Synonyms: (±)-beta-Hydroxy-gamma-butyrolactone; (+/-)-β-羟基-γ-丁内酯

Database IDs

• CAS Number: 5469-16-9
• EC Number: 000-000-0
• MDL Number: MFCD00090014
• Beilstein Number: 107670

CALCULATED PROPERTIES

• Acid pKa: 14.181664
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7694448
• LogD (pH = 7.4): -0.76944494
• Log P: -0.7694448
• Molar Refractivity: 21.5156 cm^3
• Polarizability: 8.881667 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 98-100°C/0.3mm
• Flash Point: >110°C(230°F)
• Density: 1.241
• Refractive Index: 1.4640

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 96%