(5R)-5-(hydroxymethyl)-2,5-dihydrofuran-2-one

• ChemBase ID: 156548
• Molecular Formular: C5H6O3
• Molecular Mass: 114.09934
• Monoisotopic Mass: 114.03169405
• SMILES: C1=CC(=O)O[C@H]1CO
• Canonical SMILES: OC[C@@H]1OC(=O)C=C1
• InChI: InChI=1S/C5H6O3/c6-3-4-1-2-5(7)8-4/h1-2,4,6H,3H2/t4-/m1/s1
• InChIKey: AWNLUIGMHSSXHB-SCSAIBSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-5-(hydroxymethyl)-2,5-dihydrofuran-2-one
• IUPAC Traditional name: (5R)-5-(hydroxymethyl)-5H-furan-2-one
• Synonyms: (R)-(+)-5-Hydroxymethyl-2(5H)-furanone; (R)-(+)-5-羟甲基-2(5H)-呋喃酮

Database IDs

• CAS Number: 112837-17-9
• MDL Number: MFCD00210057
• Beilstein Number: 3602268
• PubChem SID: 24879575; 162250685
• PubChem CID: 2725000

CALCULATED PROPERTIES

• Acid pKa: 5.770434
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.28013164
• LogD (pH = 7.4): -1.7240013
• Log P: -0.093719356
• Molar Refractivity: 27.2099 cm^3
• Polarizability: 10.436676 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D +148±5°, c = 1.4% in H2O

Safety Information

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

Product Information

• Purity: ≥97.0% (sum of enantiomers, HPLC)
• Empirical Formula (Hill Notation): C5H6O3