2-(oxolan-3-yl)acetic acid

• ChemBase ID: 53187
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: C1OCC(C1)CC(=O)O
• Canonical SMILES: OC(=O)CC1COCC1
• InChI: InChI=1S/C6H10O3/c7-6(8)3-5-1-2-9-4-5/h5H,1-4H2,(H,7,8)
• InChIKey: JSWKBJIKVSXWDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxolan-3-yl)acetic acid
• IUPAC Traditional name: oxolan-3-ylacetic acid
• Synonyms: 2-(Tetrahydrofuran-3-yl)acetic acid; tetrahydro-3-furanylacetic acid; 2-(oxolan-3-yl)acetic acid; (Tetrahydrofuran-3-yl)acetic acid

Database IDs

• CAS Number: 138498-97-2
• MDL Number: MFCD06411265
• PubChem SID: 162057950
• PubChem CID: 4244905

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 4.430453
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0839078
• LogD (pH = 7.4): -2.8446946
• Log P: 0.019646628
• Molar Refractivity: 31.2915 cm^3
• Polarizability: 12.337922 Å^3
• Polar Surface Area: 46.53 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.372

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%