5-ethyl-5-methylazepan-2-one

• ChemBase ID: 235887
• Molecular Formular: C9H17NO
• Molecular Mass: 155.23738
• Monoisotopic Mass: 155.13101417
• SMILES: C1(=O)NCCC(CC1)(CC)C
• Canonical SMILES: CCC1(C)CCNC(=O)CC1
• InChI: InChI=1S/C9H17NO/c1-3-9(2)5-4-8(11)10-7-6-9/h3-7H2,1-2H3,(H,10,11)
• InChIKey: QFFNPBOUAOQSDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-5-methylazepan-2-one
• IUPAC Traditional name: 5-ethyl-5-methylazepan-2-one
• Synonyms: 5-ethyl-5-methylazepan-2-one

Database IDs

• MDL Number: MFCD22196464
• PubChem SID: 164291797
• PubChem CID: 71755594

CALCULATED PROPERTIES

• Acid pKa: 15.1768
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3411614
• LogD (pH = 7.4): 1.3411629
• Log P: 1.3411629
• Molar Refractivity: 45.0846 cm^3
• Polarizability: 17.784136 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 1.712

Product Information

• Purity: 95%