Chemical identity

Acetaldehyde Ammonia Trimer

CAS 58052-80-5 · C6H21N3O3

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-04706
PubChem CID2723814
NameAcetaldehyde Ammonia Trimer
CAS RN58052-80-5
Molecular formulaC6H21N3O3
Molecular weight183.25 g/mol
IUPAC name2,4,6-trimethyl-1,3,5-triazinane Trihydrate
InChIKeyVNJBGAOFYNEMRG-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 2723814
Two-dimensional chemical structure of Acetaldehyde Ammonia Trimer, CAS 58052-80-5
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 1 ring, includes aliphatic carbon. These statements are calculated from the published structure string.

Defined stereocentres0
Unassigned stereocentres0
Ring count1
Secondary amines3
Tertiary amines0
N-methyl amine sites0
SMILESCC1NC(NC(N1)C)C.O.O.O
InChINot listed
Formula from structureC6H21N3O3
Molecular weight from structure183.25 g/mol

03Possible N-nitroso structures

Calculated from the exact published structure. These are structural screening candidates, not confirmed impurities, formation predictions or analytical findings.

Matched amine site1 candidate
Chemical structure of Acetaldehyde Ammonia Trimer with the matched amine site highlighted in amber
Amber marks the secondary-amine nitrogen and its attached bonds, or the tertiary N-methyl bond used for the dealkylation screen.
First calculated candidateUnverified identity
First calculated possible N-nitroso structure derived from Acetaldehyde Ammonia Trimer, with the new N-nitroso group highlighted in amber
The new N-N=O atoms and bonds are highlighted. No CAS number or compound name is assigned by this calculation.
Candidate 1Direct secondary-amine nitrosation
Matched site
N atom 3
Calculated formula
C6H20N4O4
Candidate SMILES
CC1NC(C)N(N=O)C(C)N1.O.O.O

Interpretation: A structural alert alone does not establish that a nitrosamine forms. Evaluate nitrite sources, amine reagents, pH, temperature, process sequence, purge and analytical evidence.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNO EXACT MATCH FOUNDCAS 58052-80-5 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 58052-80-5 has no exact match in the reviewed SCOMET list.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

05Names and relationships

Associated parent compound

Acetaldehyde

View API and impurity family

Other names

  • Hexahydro-2,4,6-trimethyl-1,3,5-triazine trihydrate
  • cis-2,4,6-Trimethyl-1,3,5-triazinane trihydrate
  • 1,3,5-Triazine, hexahydro-2,4,6-trimethyl-, trihydrate
  • 1,3,5-Triazine,hexahydro-2,4,6-trimethyl-, hydrate (1:3)
  • 2,4,6-trimethyl-1,3,5-triazinane Trihydrate
  • 58052-80-5
  • Acetaldehyde ammonia trimer
  • 76231-37-3
  • MFCD00149559
  • 2,4,6-trimethyl-1,3,5-triazaperhydroine, hydrate, hydrate, hydrate
  • SCHEMBL6114916
  • C6H21N3O3

Related records from the same parent family

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources