oxan-3-one

• ChemBase ID: 68488
• Molecular Formular: C5H8O2
• Molecular Mass: 100.11582
• Monoisotopic Mass: 100.0524295
• SMILES: C1C(=O)CCCO1
• Canonical SMILES: O=C1CCCOC1
• InChI: InChI=1S/C5H8O2/c6-5-2-1-3-7-4-5/h1-4H2
• InChIKey: URUUZIAJVSGYRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxan-3-one
• IUPAC Traditional name: oxan-3-one
• Synonyms: Dihydro-2H-pyran-3(4H)-one; oxan-3-one

Database IDs

• CAS Number: 23462-75-1
• MDL Number: MFCD00182426
• PubChem SID: 162034219
• PubChem CID: 90109

CALCULATED PROPERTIES

• Acid pKa: 17.831997
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.15916122
• LogD (pH = 7.4): 0.15916122
• Log P: 0.15916122
• Molar Refractivity: 25.5435 cm^3
• Polarizability: 10.005251 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.385

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%