2-(oxan-4-yl)propanoic acid

• ChemBase ID: 236695
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: C(=O)(C(C1CCOCC1)C)O
• Canonical SMILES: CC(C(=O)O)C1CCOCC1
• InChI: InChI=1S/C8H14O3/c1-6(8(9)10)7-2-4-11-5-3-7/h6-7H,2-5H2,1H3,(H,9,10)
• InChIKey: XJRLYKKGTVXRRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxan-4-yl)propanoic acid
• IUPAC Traditional name: 2-(oxan-4-yl)propanoic acid
• Synonyms: 2-(oxan-4-yl)propanoic acid

Database IDs

• MDL Number: MFCD20642125
• PubChem SID: 164292605
• PubChem CID: 23017933

CALCULATED PROPERTIES

• Acid pKa: 4.604448
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.017293217
• LogD (pH = 7.4): -1.7934505
• Log P: 0.92924786
• Molar Refractivity: 40.544 cm^3
• Polarizability: 15.984067 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 0.366

Product Information

• Purity: 95%