3-hydroxyoxolan-2-one

• ChemBase ID: 149933
• Molecular Formular: C4H6O3
• Molecular Mass: 102.08864
• Monoisotopic Mass: 102.03169405
• SMILES: C1COC(=O)C1O
• Canonical SMILES: O=C1OCCC1O
• InChI: InChI=1S/C4H6O3/c5-3-1-2-7-4(3)6/h3,5H,1-2H2
• InChIKey: FWIBCWKHNZBDLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxyoxolan-2-one
• IUPAC Traditional name: 3-hydroxyoxolan-2-one
• Synonyms: 4,5-Dihydro-3-hydroxy-2(3H)-furanone; α-Hydroxy-γ-butyrolactone; (±)-α-羟基-γ-丁内酯; 2-羟基-丁酸酮

Database IDs

• CAS Number: 19444-84-9
• MDL Number: MFCD00134268
• Beilstein Number: 80587
• PubChem SID: 24862411; 162244095
• PubChem CID: 545831

CALCULATED PROPERTIES

• Acid pKa: 12.630941
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.79430866
• LogD (pH = 7.4): -0.79431117
• Log P: -0.7943086
• Molar Refractivity: 21.7567 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: 133 °C/10 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.309 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.468(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Grade: technical grade
• Empirical Formula (Hill Notation): C4H6O3

DETAILS

Sigma Aldrich - 364037

Packaging
1, 5 g in glass bottle