2-(oxan-4-yloxy)acetic acid

• ChemBase ID: 274921
• Molecular Formular: C7H12O4
• Molecular Mass: 160.16778
• Monoisotopic Mass: 160.07355886
• SMILES: C(=O)(COC1CCOCC1)O
• Canonical SMILES: OC(=O)COC1CCOCC1
• InChI: InChI=1S/C7H12O4/c8-7(9)5-11-6-1-3-10-4-2-6/h6H,1-5H2,(H,8,9)
• InChIKey: LLDMKMJATGCDPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxan-4-yloxy)acetic acid
• IUPAC Traditional name: (oxan-4-yloxy)acetic acid
• Synonyms: 2-(oxan-4-yloxy)acetic acid

Database IDs

• MDL Number: MFCD14696332
• PubChem SID: 164330831
• PubChem CID: 19380914

CALCULATED PROPERTIES

• Acid pKa: 3.9076915
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0345638
• LogD (pH = 7.4): -3.6458817
• Log P: -0.43628117
• Molar Refractivity: 37.5726 cm^3
• Polarizability: 14.912783 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67°C
• Hydrophobicity(logP): -0.759

Product Information

• Purity: 95%