(3R)-3-hydroxyoxolan-2-one

• ChemBase ID: 147344
• Molecular Formular: C4H6O3
• Molecular Mass: 102.08864
• Monoisotopic Mass: 102.03169405
• SMILES: C1COC(=O)[C@@H]1O
• Canonical SMILES: O=C1OCC[C@H]1O
• InChI: InChI=1S/C4H6O3/c5-3-1-2-7-4(3)6/h3,5H,1-2H2/t3-/m1/s1
• InChIKey: FWIBCWKHNZBDLS-GSVOUGTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-hydroxyoxolan-2-one
• IUPAC Traditional name: (3R)-3-hydroxyoxolan-2-one
• Synonyms: (R)-4,5-Dihydro-3-hydroxy-2(3H)-furanone; (R)-(+)-α-Hydroxy-γ-butyrolactone; (R)-4,5-二氢-3-羟基-2(3H)-呋喃酮; (R)-(+)-α-羟基-γ-丁内酯

Database IDs

• CAS Number: 56881-90-4
• MDL Number: MFCD00211246
• Beilstein Number: 80588
• PubChem SID: 162241534; 24868111
• PubChem CID: 7157070

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 1.467(lit.)
• Optical Rotation: [α]23/D +66°, c = 1.15 in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Optical Purity: ee: 98% (GLC)
• Empirical Formula (Hill Notation): C4H6O3

DETAILS

Sigma Aldrich - 444286

Packaging
1 g in glass bottle