2-(oxolan-2-yl)acetic acid

• ChemBase ID: 18334
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: C(=O)(CC1OCCC1)O
• Canonical SMILES: OC(=O)CC1CCCO1
• InChI: InChI=1S/C6H10O3/c7-6(8)4-5-2-1-3-9-5/h5H,1-4H2,(H,7,8)
• InChIKey: IEDVQOXHVRVPIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxolan-2-yl)acetic acid
• IUPAC Traditional name: oxolan-2-ylacetic acid
• Synonyms: (Tetrahydro-furan-2-yl)-acetic acid; tetrahydrofuran-2-ylacetic acid

Database IDs

• CAS Number: 2434-00-6
• MDL Number: MFCD03990566
• PubChem SID: 160981641
• PubChem CID: 228726

CALCULATED PROPERTIES

• Acid pKa: 4.3994703
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.82696176
• LogD (pH = 7.4): -2.5833006
• Log P: 0.30511
• Molar Refractivity: 31.0077 cm^3
• Polarizability: 12.337922 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.277

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%