Acetaldehyde ammonia trimer - ≥97% , CAS No.58052-80-5

CAS: 58052-80-5 Cat. No.: A106245 Formula: C₆H₁₅N₃·3H₂O Molecular Weight: 183.25 Beilstein Registry Number: 3910586 EC Number: 676-562-1

GRADE & PURITY ≥97%

Synonyms

Hexahydro-2,4,6-trimethyl-1,3,5-triazine trihydrate | Acetaldehyde-ammonia trimer trihydrate | 2,4,6-trimethylhexa-hydro-1,3,5-triazin-trihydrat | FT-0621722 | 2,4,6-trimethyl-1,3,5-triazinane;trihydrate | Acetaldehyde ammonia trimer | 1,3,5-Triazine,hexa

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

Acetaldehyde ammonia trimer is a reagent used in the synthesis of amines by hydrogenation and as a precursor to the production of ammonia. It can also be used as an organic building block in the synthesis of 1,2-dihydro-1,3-dimethyl-3H-naphth[1.2-e]-m-oxazine by condensing with 2-naphthol.

Specifications

Synonyms

Hexahydro-2,4,6-trimethyl-1,3,5-triazine trihydrate | Acetaldehyde-ammonia trimer trihydrate | 2,4,6-trimethylhexa-hydro-1,3,5-triazin-trihydrat | FT-0621722 | 2,4,6-trimethyl-1,3,5-triazinane;trihydrate | Acetaldehyde ammonia trimer | 1,3,5-Triazine,hexa

Specifications & Purity

≥97%

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

Pubchem Sid

504760815

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504760815

Canonical Smiles

CC1NC(NC(N1)C)C.O.O.O

IUPAC Name

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

InChIKey

VNJBGAOFYNEMRG-UHFFFAOYSA-N

INCHI

1S/C6H15N3.3H2O/c1-4-7-5(2)9-6(3)8-4;;;/h4-9H,1-3H3;3*1H2

Isomeric SMILES

CC1NC(NC(N1)C)C.O.O.O

WGK Germany

3

RTECS

AB1950000

UN Number

1841

Molecular Weight

183.25

Beilstein

3910586

Reaxy-Rn

3910585

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3910585&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Triazinanes
      • Subclass 1,3,5-triazinanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazinanes
• Subclass: 1,3,5-triazinanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3,5-triazinanes
• Alternative Parents: Dialkylamines Azacyclic compounds Aminals Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: 1,3,5-triazinane - Azacycle - Secondary amine - Secondary aliphatic amine - Aminal - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Amine - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,3,5-triazinanes. These are triazinanes having three nitrogen ring atoms at the 1-, 3-, and 5- positions.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in water.
• Sensitivity: heat,light,moisture and air sensitive
• Flash Point(°F): 131℉
• Flash Point(°C): 55°C
• Boil Point(°C): 110°C
• Melt Point(°C): 95-97°C
• Molecular Weight: 183.250 g/mol
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 183.158 Da
• Monoisotopic Mass: 183.158 Da
• Topological Polar Surface Area: 39.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 63.300
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 4

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