N-(4-oxocyclohexyl)acetamide

• ChemBase ID: 66798
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: C(=O)(C)NC1CCC(=O)CC1
• Canonical SMILES: O=C1CCC(CC1)NC(=O)C
• InChI: InChI=1S/C8H13NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h7H,2-5H2,1H3,(H,9,10)
• InChIKey: WZEMYWNHKFIVKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-oxocyclohexyl)acetamide
• IUPAC Traditional name: N-(4-oxocyclohexyl)acetamide
• Synonyms: N-(4-Oxocyclohexyl)acetamide; 4-N-Acetyl-amino-cyclohexanone; 4-Acetamidocyclohexanone; N-(4-Oxo-cyclohexyl)-acetamide; N-(4-Oxocyclohexyl)acetamide; 对乙酰氨基环己酮; 4-乙酰氨基环己酮

Database IDs

• CAS Number: 27514-08-5
• MDL Number: MFCD03703462
• PubChem SID: 162032534
• PubChem CID: 538565

CALCULATED PROPERTIES

• Acid pKa: 15.769596
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.18655954
• LogD (pH = 7.4): -0.18655945
• Log P: -0.18655945
• Molar Refractivity: 41.0182 cm^3
• Polarizability: 16.041395 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 140°C; 136-140 °C
• Hydrophobicity(logP): -1.536

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C8H13NO2

DETAILS

Sigma Aldrich - 722065

Packaging
5, 25 g in glass bottle