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

• ChemBase ID: 158323
• Molecular Formular: C6H21N3O3
• Molecular Mass: 183.24924
• Monoisotopic Mass: 183.15829155
• SMILES: CC1NC(NC(N1)C)C.O.O.O
• Canonical SMILES: CC1NC(C)NC(N1)C.O.O.O
• InChI: InChI=1S/C6H15N3.3H2O/c1-4-7-5(2)9-6(3)8-4;;;/h4-9H,1-3H3;3*1H2
• InChIKey: VNJBGAOFYNEMRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trimethyl-1,3,5-triazinane trihydrate
• IUPAC Traditional name: acetaldehyde ammonia trimer trihydrate
• Synonyms: Hexahydro-2,4,6-trimethyl-1,3,5-triazine trihydrate; Acetaldehyde ammonia trimer; 乙醛氨 三聚物; 六氢-2,4,6-三甲基-1,3,5-三嗪 三水合物; 乙醛氨三聚物

Database IDs

• CAS Number: 58052-80-5
• EC Number: 200-868-2
• MDL Number: MFCD00149559
• Beilstein Number: 3910586
• Merck Index: 1440
• PubChem SID: 24844970; 162252459
• PubChem CID: 2723814

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

• Melting Point: 93-96°C; 95-97 °C
• Boiling Point: 110°C dec.
• Density: 0.852

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1841
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.0% (NT); 98%
• Empirical Formula (Hill Notation): C6H15N3 · 3H2O

DETAILS

Sigma Aldrich - 00090

Other Notes
Structure1