azonan-2-one

• ChemBase ID: 149047
• Molecular Formular: C8H15NO
• Molecular Mass: 141.2108
• Monoisotopic Mass: 141.11536411
• SMILES: C1CCCC(=O)NCCC1
• Canonical SMILES: O=C1CCCCCCCN1
• InChI: InChI=1S/C8H15NO/c10-8-6-4-2-1-3-5-7-9-8/h1-7H2,(H,9,10)
• InChIKey: YDLSUFFXJYEVHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azonan-2-one
• IUPAC Traditional name: 2-azacyclo-nonanone
• Synonyms: 2-Azacyclononanone; omega-Caprylolactam; 8-Octanolactam; 8-Aminooctanoic acid lactam; Aza-2-cyclononanone; Caprylolactam; 2-Azacyclononanone; 辛内酰胺; 8-氨基辛酸内酰胺; 氮杂-2-环壬酮; 辛内酰胺; 2-氮杂环壬酮

Database IDs

• CAS Number: 935-30-8
• EC Number: 213-300-3
• MDL Number: MFCD00003273
• Beilstein Number: 109775
• PubChem SID: 24847557; 162243216
• PubChem CID: 13632

CALCULATED PROPERTIES

• Acid pKa: 15.129381
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1986653
• LogD (pH = 7.4): 1.1986654
• Log P: 1.1986654
• Molar Refractivity: 40.6619 cm^3
• Polarizability: 15.942945 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-75°C; 74-76 °C(lit.)

Safety Information

• RTECS: CO1757000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C8H15NO

DETAILS

Sigma Aldrich - 123277

Packaging
1 g in glass bottle