1-azacyclotridecan-2-one

• ChemBase ID: 53619
• Molecular Formular: C12H23NO
• Molecular Mass: 197.31712
• Monoisotopic Mass: 197.17796436
• SMILES: C1CCCCCCCCNC(=O)CC1
• Canonical SMILES: O=C1CCCCCCCCCCCN1
• InChI: InChI=1S/C12H23NO/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-12/h1-11H2,(H,13,14)
• InChIKey: JHWNWJKBPDFINM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azacyclotridecan-2-one
• IUPAC Traditional name: azacyclotridecan-2-one
• Synonyms: Azacyclotridecan-2-one; Aza-2-cyclotridecanone; Cyclododecanone isooxime; Laurolactam; 12-Aminododecanolactam; 12-Aminododecanoic acid lactam; Laurolactam; 月桂内酰胺; 氮杂-2-环十三酮; 环十二酮异肟; 氮杂环十三烷-2-酮; 12-氨基十二酸内酰胺; 月桂内酰胺

Database IDs

• CAS Number: 947-04-6
• EC Number: 213-424-8
• MDL Number: MFCD00005104
• Beilstein Number: 122031
• PubChem SID: 162058382; 24891457; 24874803
• PubChem CID: 13690

CALCULATED PROPERTIES

• Acid pKa: 15.279201
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9769385
• LogD (pH = 7.4): 2.97694
• Log P: 2.97694
• Molar Refractivity: 59.0659 cm^3
• Polarizability: 23.312815 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-153 °C; 150-153 °C(lit.)
• Flash Point: 195 °C; 383 °F

Safety Information

• Storage Warning: IRRITANT
• RTECS: CL6940000
• German water hazard class: 1
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (N); 98%
• Grade: puriss.
• Empirical Formula (Hill Notation): C12H23NO

DETAILS

Sigma Aldrich - A94654

Packaging
250 g in glass bottle