2-methyloxan-4-one

• ChemBase ID: 274681
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: C1(=O)CC(OCC1)C
• Canonical SMILES: O=C1CCOC(C1)C
• InChI: InChI=1S/C6H10O2/c1-5-4-6(7)2-3-8-5/h5H,2-4H2,1H3
• InChIKey: MQOPUXINXNVMKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyloxan-4-one
• IUPAC Traditional name: 2-methyloxan-4-one
• Synonyms: 2-methyloxan-4-one; 2-Methyl-tetrahydro-pyran-4-one

Database IDs

• CAS Number: 1193-20-0
• MDL Number: MFCD15071428
• PubChem SID: 164330591
• PubChem CID: 10374434

CALCULATED PROPERTIES

• Acid pKa: 18.218697
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5240878
• LogD (pH = 7.4): 0.5240878
• Log P: 0.5240878
• Molar Refractivity: 29.9067 cm^3
• Polarizability: 11.834835 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.062

Product Information

• Purity: 95%; 97%