Acetaldehyde ammonia trimer

  • Posted by: pope
  • 2017-02-19

Acetaldehyde ammonia trimer

Acetaldehyde ammonia trimer

Names

IUPAC name
Hexahydro-2,4,6-trimethyl-1,3,5-triazine

Other names
Acetaldehyde ammonia trimer

Identifiers

CAS Number

58052-80-5 N

3D model (Jmol)
Interactive image

ChemSpider
62692 Y

ECHA InfoCard
100.201.766

InChI

InChI=1S/C6H15N3/c1-4-7-5(2)9-6(3)8-4/h4-9H,1-3H3 Y
Key: MZSSRMMSFLVKPK-UHFFFAOYSA-N Y

InChI=1/C6H15N3/c1-4-7-5(2)9-6(3)8-4/h4-9H,1-3H3
Key: MZSSRMMSFLVKPK-UHFFFAOYAJ

SMILES

N1C(NC(NC1C)C)C

Properties

Chemical formula

C6H15N3

Molar mass
129.21 g·mol−1

Appearance
Colorless crystals

Melting point
95 to 97 °C (203 to 207 °F; 368 to 370 K)

Solubility
polar organic solvents

Hazards

R-phrases
R36/37/38

S-phrases
26

Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa).

N verify (what is YN ?)

Infobox references

Acetaldehyde ammonia trimer is a chemical compound described by the formula (CH3CHNH)3. The pure material is colourless but samples often appear light yellow or slightly beige due to the degradation by oxidation. It is hygroscopic, and can be found in a trihydrate form.
As implied by its name, it is a trimeric species formed from the reaction of acetaldehyde and ammonia:

3 CH3CHO + 3 NH3 → (CH3CHNH)3 + 3 H2O

Studies using NMR spectroscopy indicate that the three methyl groups are equatorial, thus the molecule has C3v point group symmetry.[1]
The compound is related to hexamethylenetetramine, which is the condensation product of the condensation of ammonia and formaldehyde.
References[edit]

^ Nielsen, A. T.; Atkins, R. L.; Moore, D. W.; Scott, R.; Mallory, D.; LaBerge, J. M. (1973). “Structure and Chemistry of the Aldehyde Ammonias. 1-Amino-1-alkanols, 2,4,6-Trialkyl-1,3,5-hexahydrotriazines, and N,N-Dialkylidene-1,1-Diaminoalkanes”. Journal of Organic Chemistry. 38 (19): 3288–3295. doi:10.1021/jo00959a010. 

External links[edit]

Material safety data sheet