2-(oxan-4-yl)acetic acid

• ChemBase ID: 63188
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: C1(CCOCC1)CC(=O)O
• Canonical SMILES: OC(=O)CC1CCOCC1
• InChI: InChI=1S/C7H12O3/c8-7(9)5-6-1-3-10-4-2-6/h6H,1-5H2,(H,8,9)
• InChIKey: PBXYNWPYMVWJAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxan-4-yl)acetic acid
• IUPAC Traditional name: oxan-4-ylacetic acid
• Synonyms: 2-(oxan-4-yl)acetic acid; 2-Tetrahydropyran-4-ylacetic acid; Tetrahydro-2H-pyran-4-ylacetic acid 97%; tetrahydropyran-4-ylacetic acid; Tetrahydropyranyl-4-acetic acid

Database IDs

• CAS Number: 85064-61-5
• MDL Number: MFCD01631204
• PubChem SID: 162028927
• PubChem CID: 2773575

CALCULATED PROPERTIES

• Acid pKa: 4.5520134
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.60697514
• LogD (pH = 7.4): -2.3801954
• Log P: 0.38626155
• Molar Refractivity: 35.9695 cm^3
• Polarizability: 14.158536 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-50°C; 59 - 61°C
• Hydrophobicity(logP): 0.057

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 97%