2,4,6-trimethyl-1,3,5-triazinane

• ChemBase ID: 107696
• Molecular Formular: C6H15N3
• Molecular Mass: 129.2034
• Monoisotopic Mass: 129.1265975
• SMILES: CC1NC(C)NC(C)N1
• Canonical SMILES: CC1NC(C)NC(N1)C
• InChI: InChI=1S/C6H15N3/c1-4-7-5(2)9-6(3)8-4/h4-9H,1-3H3
• InChIKey: MZSSRMMSFLVKPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trimethyl-1,3,5-triazinane
• IUPAC Traditional name: acetaldehyde ammonia trimer
• Synonyms: Acetaldehyde ammonia trimer; Acetaldehyde ammonia trimer; Hexahydro-2,4,6-trimethyl-1,3,5-triazine trihydrate; ACETALDEHYDE AMMONIA

Database IDs

• CAS Number: 58052-80-5
• EC Number: 200-868-2
• PubChem SID: 162095101
• PubChem CID: 69486
• Chemspider ID: 62692
• Wikipedia Title: Acetaldehyde_ammonia_trimer

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.7355772
• LogD (pH = 7.4): -0.09295032
• Log P: -0.07430877
• Molar Refractivity: 37.1286 cm^3
• Polarizability: 15.640824 Å^3
• Polar Surface Area: 36.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: polar organic solvents
• Apperance: Colorless crystals
• Melting Point: 95 - °C

Safety Information

• Risk Statements: R36/37/38
• Safety Statements: 26