3-(oxan-4-yloxy)propanoic acid

• ChemBase ID: 236333
• Molecular Formular: C8H14O4
• Molecular Mass: 174.19436
• Monoisotopic Mass: 174.08920893
• SMILES: C(=O)(CCOC1CCOCC1)O
• Canonical SMILES: OC(=O)CCOC1CCOCC1
• InChI: InChI=1S/C8H14O4/c9-8(10)3-6-12-7-1-4-11-5-2-7/h7H,1-6H2,(H,9,10)
• InChIKey: MCBYIKGPZJZPBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxan-4-yloxy)propanoic acid
• IUPAC Traditional name: 3-(oxan-4-yloxy)propanoic acid
• Synonyms: 3-(oxan-4-yloxy)propanoic acid

Database IDs

• MDL Number: MFCD14614824
• PubChem SID: 164292243
• PubChem CID: 19037415

CALCULATED PROPERTIES

• Acid pKa: 4.3905687
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3395603
• LogD (pH = 7.4): -3.0945234
• Log P: -0.19926843
• Molar Refractivity: 42.272 cm^3
• Polarizability: 16.729769 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): -0.693

Product Information

• Purity: 95%