3-(oxan-2-yl)propanoic acid

• ChemBase ID: 273119
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: C(=O)(CCC1OCCCC1)O
• Canonical SMILES: OC(=O)CCC1CCCCO1
• InChI: InChI=1S/C8H14O3/c9-8(10)5-4-7-3-1-2-6-11-7/h7H,1-6H2,(H,9,10)
• InChIKey: QQROKZJSXZUIIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxan-2-yl)propanoic acid
• IUPAC Traditional name: 3-(oxan-2-yl)propanoic acid
• Synonyms: 3-(oxan-2-yl)propanoic acid

Database IDs

• MDL Number: MFCD18483268
• PubChem SID: 164329029
• PubChem CID: 22236518

CALCULATED PROPERTIES

• Acid pKa: 4.6518064
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13344376
• LogD (pH = 7.4): -1.6441265
• Log P: 1.0383399
• Molar Refractivity: 40.3637 cm^3
• Polarizability: 15.984067 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.009

Product Information

• Purity: 95%