azepan-2-one; hexane-1,6-diamine; hexanedioic acid

• ChemBase ID: 149893
• Molecular Formular: C18H37N3O5
• Molecular Mass: 375.50348
• Monoisotopic Mass: 375.2733213
• SMILES: C1CCC(=O)NCC1.C(CCCN)CCN.C(CCC(=O)O)CC(=O)O
• Canonical SMILES: O=C1CCCCCN1.OC(=O)CCCCC(=O)O.NCCCCCCN
• InChI: InChI=1S/C6H16N2.C6H11NO.C6H10O4/c7-5-3-1-2-4-6-8;8-6-4-2-1-3-5-7-6;7-5(8)3-1-2-4-6(9)10/h1-8H2;1-5H2,(H,7,8);1-4H2,(H,7,8)(H,9,10)
• InChIKey: TZYHIGCKINZLPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azepan-2-one; hexane-1,6-diamine; hexanedioic acid
• IUPAC Traditional name: 1,6-diaminohexane; adipic acid; caprolactam
• Synonyms: Poly(hexamethylene adipamide-co-caprolactam); Nylon 6/66; ε-己内酰胺与亚胺基六次甲基亚胺基己二酰的聚合物; 尼龙 6/66

Database IDs

• CAS Number: 24993-04-2
• MDL Number: MFCD00212435
• PubChem SID: 24866845; 162244055
• PubChem CID: 168236

CALCULATED PROPERTIES

• Acid pKa: 3.9174685
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9542978
• LogD (pH = 7.4): -5.3871665
• Log P: 0.49065435
• Molar Refractivity: 32.739 cm^3
• Polarizability: 12.971139 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: strong proton donor solvents, acetic acid and phenols: soluble
• Apperance: pellets
• Melting Point: 250-260 °C(lit.)
• Density: 1.3 g/mL at 25 °C(lit.)
• Transition Temperature: Tm 250 °C (ASTM D 2117)

Safety Information

• German water hazard class: 3

Product Information

• Contains: heat stabilizer, nucleating agent and lubricant
• Hardness: 100 (Rockwell R, ASTM D 785, 50% RH); 122 (Rockwell R, ASTM D 785, DAM)
• Abrasion resistance: 5 mg (Taber, CS-17 wheel, 1kg, 50% RH, 1,000 cycles)
• Linear Formula: (C18H37N3O5)n

DETAILS

Sigma Aldrich - 429244

Packaging
250 g in poly bottle
Application
General purpose thermoplastic polyamide.Fibers for textiles, brushes and sutures cable sheathing and tubing and bearings, cams, gears and casings for tools and appliances.
Features and Benefits
Stiff and strong over a wide range of temperatures, excellent toughness and chemical and abrasion resistance. Attacked by strong acids and strong bases at elevated temperatures. Oxidized by chlorine and hydrogen peroxide.