1,3,4,6-tetrakis(butoxymethyl)-octahydroimidazo[4,5-d]imidazolidine-2,5-dione

• ChemBase ID: 137989
• Molecular Formular: C24H46N4O6
• Molecular Mass: 486.64524
• Monoisotopic Mass: 486.34173521
• SMILES: CCCCOCN1C2C(N(C1=O)COCCCC)N(C(=O)N2COCCCC)COCCCC
• Canonical SMILES: CCCCOCN1C(=O)N(C2C1N(COCCCC)C(=O)N2COCCCC)COCCCC
• InChI: InChI=1S/C24H46N4O6/c1-5-9-13-31-17-25-21-22(27(23(25)29)19-33-15-11-7-3)28(20-34-16-12-8-4)24(30)26(21)18-32-14-10-6-2/h21-22H,5-20H2,1-4H3
• InChIKey: UUOUGRUMSRMJHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,4,6-tetrakis(butoxymethyl)-octahydroimidazo[4,5-d]imidazolidine-2,5-dione
• IUPAC Traditional name: 1,3,4,6-tetrakis(butoxymethyl)-dihydroimidazo[4,5-d]imidazolidine-2,5-dione
• Synonyms: 1,3,4,6-Tetrakis(butoxymethyl)glycoluril; 1,3,4,6-四(丁氧基甲基)甘脲

Database IDs

• CAS Number: 15968-37-3
• EC Number: 240-108-7
• MDL Number: MFCD00216661
• PubChem SID: 162232248
• PubChem CID: 85216

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.74702
• LogD (pH = 7.4): 4.74702
• Log P: 4.74702
• Molar Refractivity: 127.9334 cm^3
• Polarizability: 51.005978 Å^3
• Polar Surface Area: 84.02 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: polar organic solvents: soluble
• Boiling Point: >204 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.07 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4788(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-46
• Safety Statements: 53-36/37/39-45
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H350
• GHS Precautionary statements: P201-P308 + P313
• Personal Protective Equipment: Eyeshields, Gloves, type P2 (EN 143) respirator cartridges

Product Information

• Grade: technical grade
• Mol. Weight: average Mn 550
• Gardner-Holdt: 22.7-36.2 stokes(25 °C)(lit.)
• Empirical Formula (Hill Notation): C24H46N4O6

DETAILS

Sigma Aldrich - 441724

Application
Cross-linking agent. Cross-linking agent for water- or solvent-based alkyd, epoxy, epoxy ester, polyester and vinyl polymers used in coatings, enamels and primers.
Features and Benefits
Improves adhesion of cured films, increases corrosion resistance and flexibility. Requires strong acid cross-linking catalyst. Low tendency to self-condense.