3-(oxan-4-yl)prop-2-enoic acid

• ChemBase ID: 273613
• Molecular Formular: C8H12O3
• Molecular Mass: 156.17908
• Monoisotopic Mass: 156.07864424
• SMILES: C(=O)(/C=C/C1CCOCC1)O
• Canonical SMILES: OC(=O)/C=C/C1CCOCC1
• InChI: InChI=1S/C8H12O3/c9-8(10)2-1-7-3-5-11-6-4-7/h1-2,7H,3-6H2,(H,9,10)
• InChIKey: DPGYZWXDYCAFNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxan-4-yl)prop-2-enoic acid
• IUPAC Traditional name: 3-(oxan-4-yl)prop-2-enoic acid
• Synonyms: 3-(oxan-4-yl)prop-2-enoic acid

Database IDs

• MDL Number: MFCD16745937
• PubChem SID: 164329523
• PubChem CID: 17786652

CALCULATED PROPERTIES

• Acid pKa: 4.7168684
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.019938597
• LogD (pH = 7.4): -1.7975404
• Log P: 0.8286537
• Molar Refractivity: 41.6638 cm^3
• Polarizability: 15.735223 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 0.602

Product Information

• Purity: 95%