azepan-2-one

• ChemBase ID: 88797
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: N1CCCCCC1=O
• Canonical SMILES: O=C1CCCCCN1
• InChI: InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)
• InChIKey: JBKVHLHDHHXQEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azepan-2-one
• IUPAC Traditional name: caprolactam
• Synonyms: Caprolactam; Azepan-2-one 99%; Hexahydro-2H-azepine-2-one; 6-Hexanolactam; epsilon-Caprolactam; epsilon-Caprolactam; Aza-2-cycloheptanone; ε-Caprolactam; azepan-2-one; epsilon-CAPROLACTAM; 2-Oxohexamethyleneimine; ε-CAPROLACTAM; 2-Azacycloheptanonm; Capron PK4, Cyclohexanone iso-oximm; Extrom 6m; Hexahydro-2-azepinonm; Hexahydro-2H-azepin-2-one (9CIm; Hexanolactame; Caprolactam; ε-Caprolactam; 1-Aza-2-cycloheptanonm; 己内酰胺; 2-酮基六亚基亚胺; 环己酮异肟; ε-己内酰胺

Database IDs

• CAS Number: 105-60-2
• EC Number: 203-313-2
• MDL Number: MFCD00006936
• Beilstein Number: 106934
• Merck Index: 141761
• PubChem SID: 24892472; 24901987; 24854422; 162075703; 24852860
• PubChem CID: 7768
• CHEBI ID: 28579
• CHEMBL: 276218
• Chemspider ID: 7480
• FEMA ID: 4235
• KEGG ID: C06593
• Unique Ingredient Identifier: 6879X594Z8
• Wikipedia Title: Caprolactam
• Flavis Number: 16.052

CALCULATED PROPERTIES

• Acid pKa: 14.991655
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.309528
• LogD (pH = 7.4): 0.30952802
• Log P: 0.30952802
• Molar Refractivity: 31.4599 cm^3
• Polarizability: 12.265093 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 4560 g/L (20 °C) in water; H2O: soluble0.1 g/mL, clear, colorless
• Apperance: white solid
• Melting Point: 68-71 °C; 68-71 °C(lit.); 68-72°C; 69,2 °C; 69.2 °C
• Boiling Point: 136-138 °C/10 mmHg(lit.); 270,8°C at 1013.25 hPa; 270.8 °C at 1013 hPa; 270°C
• Flash Point: 125 °C; 152 °C (closed cup); 152 °C; 152°C(305°F); 305.6 °F
• Auto Ignition Point: 707 °F
• Density: 1,01 g/cm^3; 1.01; 1.014 g/cm^3 at 80 °C
• Vapor Pressure: .0014 hPa at 20 °C; <0.01 mmHg ( 20 °C)

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Toxic/Harmful
• RTECS: CM3675000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; III
• Australian Hazchem: 2X
• Risk Statements: 20/22-36/37/38; R:20/22-36/37/38; R20, R22, R36/37/38
• Safety Statements: S:26-36/37/39-45
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• Explode Limits: 8 %
• GHS Hazard statements: H302-H312-H332-H315-H319-H335; H302-H315-H319-H332-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: ≥98.0% (GC); ≥99%; 98%; 99%
• Grade: NI; purum
• Empirical Formula (Hill Notation): C6H11NO

DETAILS

MP Biomedicals - 02154926

(2-Oxohexamethyleneimine)

Sigma Aldrich - C2204

Packaging
1 kg in poly bottle
250 g in poly bottle
5 g in glass bottle

Sigma Aldrich - W423501

Packaging
1 sample in glass bottle
1, 5 kg in poly bottle

Sigma Aldrich - 240591

Packaging
100 g in poly bottle