1-tert-butylpiperidin-4-one

• ChemBase ID: 63625
• Molecular Formular: C9H17NO
• Molecular Mass: 155.23738
• Monoisotopic Mass: 155.13101417
• SMILES: N1(CCC(=O)CC1)C(C)(C)C
• Canonical SMILES: CC(N1CCC(=O)CC1)(C)C
• InChI: InChI=1S/C9H17NO/c1-9(2,3)10-6-4-8(11)5-7-10/h4-7H2,1-3H3
• InChIKey: NKPMJJGLSFUOPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butylpiperidin-4-one
• IUPAC Traditional name: 1-tert-butylpiperidin-4-one
• Synonyms: 1-(tert-Butyl)piperidin-4-one; 1-tert-Butyl-4-piperidone; 1-(tert-Butyl)piperidin-4-one 98%; 1-tert-Butylpiperidin-4-one; 1-TERT-BUTYL-PIPERIDIN-4-ONE; 1-叔丁基-4-哌啶酮

Database IDs

• CAS Number: 1465-76-5
• EC Number: 215-982-8
• MDL Number: MFCD03411608
• Beilstein Number: 471469
• PubChem SID: 162029364
• PubChem CID: 73840

CALCULATED PROPERTIES

• Acid pKa: 17.792862
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.1070957
• LogD (pH = 7.4): 0.63614345
• Log P: 1.2270924
• Molar Refractivity: 46.2691 cm^3
• Polarizability: 18.177366 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 93-94/mm°C
• Hydrophobicity(logP): 1.341

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: >95%; ≥96.5% (GC); 95%; 95+%; 96.5-103.5% (T); 97%; 98%
• Empirical Formula (Hill Notation): C9H17NO

DETAILS

Sigma Aldrich - 713406

Packaging
1 g in glass bottle