(4S)-4-hydroxyoxolan-2-one

• ChemBase ID: 70827
• Molecular Formular: C4H6O3
• Molecular Mass: 102.08864
• Monoisotopic Mass: 102.03169405
• SMILES: O1C(=O)C[C@@H](C1)O
• Canonical SMILES: O[C@H]1CC(=O)OC1
• InChI: InChI=1S/C4H6O3/c5-3-1-4(6)7-2-3/h3,5H,1-2H2/t3-/m0/s1
• InChIKey: FUDDLSHBRSNCBV-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-hydroxyoxolan-2-one
• IUPAC Traditional name: (4S)-4-hydroxyoxolan-2-one
• Synonyms: (S)-4-Hydroxydihydrofuran-2(3H)-one; (S)-(-)-beta-Hydroxy-gamma-butyrolactone; (S)-4,5-Dihydro-4-hydroxy-2(3H)-furanone; (S)-β-Hydroxy-γ-butyrolactone; (S)-(-)-β-羟基-γ-丁内酯; (S)-4,5-二氢-4-羟基-2(3H)-呋喃酮; (S)-β-羟基-γ-丁内酯

Database IDs

• CAS Number: 7331-52-4
• EC Number: 434-990-4
• MDL Number: MFCD00211247
• Beilstein Number: 4657152; 1280864
• PubChem SID: 162036536; 24866453
• PubChem CID: 7269389

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/0.3 mmHg(lit.); 98-100°C/0.3mm
• Flash Point: >110°C(230°F); 109 °C; 228.2 °F
• Density: 1.241 g/mL at 25 °C(lit.); 1.302
• Refractive Index: 1.4655; n20/D 1.464(lit.)
• Optical Rotation: [α]21/D -81°, c = 2 in ethanol; -83 (c=2 in ethanol)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 96%; 97%, ee 99%
• Empirical Formula (Hill Notation): C4H6O3

DETAILS

Sigma Aldrich - 422797

Packaging
1 g in glass bottle