3-(oxolan-2-yl)propanoic acid

• ChemBase ID: 18505
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: C(=O)(CCC1OCCC1)O
• Canonical SMILES: OC(=O)CCC1CCCO1
• InChI: InChI=1S/C7H12O3/c8-7(9)4-3-6-2-1-5-10-6/h6H,1-5H2,(H,8,9)
• InChIKey: WUPHOULIZUERAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxolan-2-yl)propanoic acid
• IUPAC Traditional name: 3-(oxolan-2-yl)propanoic acid
• Synonyms: 3-(Tetrahydro-furan-2-yl)-propionic acid; 3-(tetrahydro-2-furanyl)propanoic acid; 3-tetrahydrofuran-2-ylpropanoic acid

Database IDs

• CAS Number: 935-12-6
• MDL Number: MFCD03412485
• PubChem SID: 160981812
• PubChem CID: 263161

CALCULATED PROPERTIES

• Acid pKa: 4.554613
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.39713675
• LogD (pH = 7.4): -2.1705368
• Log P: 0.5937712
• Molar Refractivity: 35.7627 cm^3
• Polarizability: 14.158536 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.58

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%