2-(propan-2-yl)oxan-4-one

• ChemBase ID: 274684
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: C1C(OCCC1=O)C(C)C
• Canonical SMILES: CC(C1OCCC(=O)C1)C
• InChI: InChI=1S/C8H14O2/c1-6(2)8-5-7(9)3-4-10-8/h6,8H,3-5H2,1-2H3
• InChIKey: CRSWIMMUXWVIFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)oxan-4-one
• IUPAC Traditional name: 2-isopropyloxan-4-one
• Synonyms: 2-isopropyltetrahydro-4H-pyran-4-one; 2-(propan-2-yl)oxan-4-one

Database IDs

• CAS Number: 23659-45-2
• MDL Number: MFCD19440719
• PubChem SID: 164330594
• PubChem CID: 12338299

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 18.106997
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4115831
• LogD (pH = 7.4): 1.4115831
• Log P: 1.4115831
• Molar Refractivity: 38.9023 cm^3
• Polarizability: 15.5047455 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.99

Product Information

• Purity: 95%