(3R)-oxolane-3-carboxylic acid

• ChemBase ID: 70881
• Molecular Formular: C5H8O3
• Molecular Mass: 116.11522
• Monoisotopic Mass: 116.04734412
• SMILES: O1C[C@@H](CC1)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1COCC1
• InChI: InChI=1S/C5H8O3/c6-5(7)4-1-2-8-3-4/h4H,1-3H2,(H,6,7)/t4-/m1/s1
• InChIKey: BOTREHHXSQGWTR-SCSAIBSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-oxolane-3-carboxylic acid
• IUPAC Traditional name: (3R)-oxolane-3-carboxylic acid
• Synonyms: (R)-Tetrahydrofuran-3-carboxylic acid; (R)-Tetrahydro-3-furancarboxylic acid; (R)-Tetrahydro-3-furoic acid; (R)-四氢-3-呋喃甲酸; (R)-3-四氢糠酸

Database IDs

• CAS Number: 66838-42-4
• MDL Number: MFCD07369940
• Beilstein Number: 1281202
• PubChem SID: 162036589
• PubChem CID: 20595422

CALCULATED PROPERTIES

• Acid pKa: 4.2005324
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4091827
• LogD (pH = 7.4): -3.1240952
• Log P: -0.09100112
• Molar Refractivity: 26.6394 cm^3
• Polarizability: 10.524128 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: ≥97.0%; ≥97.0% (GC); 95+%; 97.0-103.0% (T)
• Optical Purity: enantiomeric excess: ≥95.0%

DETAILS

Sigma Aldrich - 712280

Packaging
500 mg in glass bottle