3-ethoxy-2,2-dimethylcyclobutan-1-one

• ChemBase ID: 65348
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: C1C(=O)C(C1OCC)(C)C
• Canonical SMILES: CCOC1CC(=O)C1(C)C
• InChI: InChI=1S/C8H14O2/c1-4-10-7-5-6(9)8(7,2)3/h7H,4-5H2,1-3H3
• InChIKey: CGOSXKKCMZZXNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-2,2-dimethylcyclobutan-1-one
• IUPAC Traditional name: 3-ethoxy-2,2-dimethylcyclobutan-1-one
• Synonyms: 3-Ethoxy-2,2-dimethylcyclobutanone; 3-ethoxy-2,2-dimethylcyclobutan-1-one

Database IDs

• CAS Number: 2292-84-4
• MDL Number: MFCD18452159
• PubChem SID: 162031087
• PubChem CID: 24974871

CALCULATED PROPERTIES

• Acid pKa: 17.164621
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6230884
• LogD (pH = 7.4): 1.6230884
• Log P: 1.6230884
• Molar Refractivity: 38.9822 cm^3
• Polarizability: 15.5047455 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.487

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%