1-(2,2-dimethyloxan-4-yl)propan-1-one

• ChemBase ID: 119094
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: C1(OCCC(C(=O)CC)C1)(C)C
• Canonical SMILES: CCC(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C10H18O2/c1-4-9(11)8-5-6-12-10(2,3)7-8/h8H,4-7H2,1-3H3
• InChIKey: GZZHAALQRNEDQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-dimethyloxan-4-yl)propan-1-one
• IUPAC Traditional name: 1-(2,2-dimethyloxan-4-yl)propan-1-one
• Synonyms: 1-(2,2-dimethyltetrahydro-2H-pyran-4-yl)propan-1-one

Database IDs

• CAS Number: 77642-82-1
• MDL Number: MFCD00778604
• PubChem SID: 162107291
• PubChem CID: 3342537

CALCULATED PROPERTIES

• Acid pKa: 18.46193
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9249731
• LogD (pH = 7.4): 1.9249731
• Log P: 1.9249731
• Molar Refractivity: 48.6294 cm^3
• Polarizability: 19.182886 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true