oxolane-3-carboxylic acid

• ChemBase ID: 63354
• Molecular Formular: C5H8O3
• Molecular Mass: 116.11522
• Monoisotopic Mass: 116.04734412
• SMILES: C1(C(=O)O)CCOC1
• Canonical SMILES: OC(=O)C1COCC1
• InChI: InChI=1S/C5H8O3/c6-5(7)4-1-2-8-3-4/h4H,1-3H2,(H,6,7)
• InChIKey: BOTREHHXSQGWTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxolane-3-carboxylic acid
• IUPAC Traditional name: oxolane-3-carboxylic acid
• Synonyms: Tetrahydrofuran-3-carboxylic acid; Tetrahydro-3-furoic acid; Tetrahydro-3-furancarboxylic acid; oxolane-3-carboxylic acid; Oxolane-3-carboxylic acid; 3-Carboxytetrahydrofuran; 3-四氢糠酸

Database IDs

• CAS Number: 89364-31-8
• MDL Number: MFCD00075173
• PubChem SID: 162029093; 24860749
• PubChem CID: 4661317

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

Physical Property

• Boiling Point: 140 °C/15 mmHg(lit.); 140-141°C/15mm
• Flash Point: >110 °C; >230 °F; 113°C
• Density: 1.214; 1.214 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4605(lit.)
• Hydrophobicity(logP): -0.342

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 95%; 95+%; 97%; 99%
• Contains: 250 ppm BHT as inhibitor
• Empirical Formula (Hill Notation): C5H8O3

DETAILS

Sigma Aldrich - 339954

Packaging
5, 25 g in glass bottle