3-(4-tert-butylphenoxy)butan-2-one

• ChemBase ID: 84881
• Molecular Formular: C14H20O2
• Molecular Mass: 220.3074
• Monoisotopic Mass: 220.14632988
• SMILES: O(c1ccc(cc1)C(C)(C)C)C(C(=O)C)C
• Canonical SMILES: CC(=O)C(Oc1ccc(cc1)C(C)(C)C)C
• InChI: InChI=1S/C14H20O2/c1-10(15)11(2)16-13-8-6-12(7-9-13)14(3,4)5/h6-9,11H,1-5H3
• InChIKey: MLSSIEQFQKQUCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-tert-butylphenoxy)butan-2-one
• IUPAC Traditional name: 3-(4-tert-butylphenoxy)butan-2-one
• Synonyms: 3-[4-(tert-butyl)phenoxy]butan-2-one

Database IDs

• MDL Number: MFCD00205639
• PubChem SID: 162071997
• PubChem CID: 600795

CALCULATED PROPERTIES

• Acid pKa: 18.155186
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7370038
• LogD (pH = 7.4): 3.7370038
• Log P: 3.7370038
• Molar Refractivity: 65.3167 cm^3
• Polarizability: 25.735521 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true