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58052-80-5 molecular structure
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2,4,6-trimethyl-1,3,5-triazinane trihydrate

ChemBase ID: 158323
Molecular Formular: C6H21N3O3
Molecular Mass: 183.24924
Monoisotopic Mass: 183.15829155
SMILES and InChIs

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

Cite this record

CBID:158323 http://www.chembase.cn/molecule-158323.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
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

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2723814 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.7355772  LogD (pH = 7.4) -0.09295032 
Log P -0.07430877  Molar Refractivity 37.1286 cm3
Polarizability 15.640824 Å3 Polar Surface Area 36.09 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
93-96°C expand Show data source
95-97 °C expand Show data source
Boiling Point
110°C dec. expand Show data source
Density
0.852 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
UN1841 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
III expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥96.0% (NT) expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C6H15N3 · 3H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 00090 external link
Other Notes
Structure1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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