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7779-27-3 molecular structure
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1,3,5-triethyl-1,3,5-triazinane

ChemBase ID: 135584
Molecular Formular: C9H21N3
Molecular Mass: 171.28314
Monoisotopic Mass: 171.17354769
SMILES and InChIs

SMILES:
CCN1CN(CN(C1)CC)CC
Canonical SMILES:
CCN1CN(CC)CN(C1)CC
InChI:
InChI=1S/C9H21N3/c1-4-10-7-11(5-2)9-12(6-3)8-10/h4-9H2,1-3H3
InChIKey:
XYRTVIAPRQLSOW-UHFFFAOYSA-N

Cite this record

CBID:135584 http://www.chembase.cn/molecule-135584.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3,5-triethyl-1,3,5-triazinane
IUPAC Traditional name
vancide-TH
Synonyms
1,3,5-Triethylhexahydro-1,3,5-triazine
1,3,5-三甲基己羟基-1,3,5-三嗪
CAS Number
7779-27-3
EC Number
231-924-4
MDL Number
MFCD00006058
PubChem SID
162229858
PubChem CID
24512

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
221430 external link Add to cart Please log in.
Data Source Data ID
PubChem 24512 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1099305  LogD (pH = 7.4) 1.4500334 
Log P 1.4566603  Molar Refractivity 52.7316 cm3
Polarizability 21.17821 Å3 Polar Surface Area 9.72 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
207-208 °C(lit.) expand Show data source
Flash Point
158 °F expand Show data source
70 °C expand Show data source
Density
0.894 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.4595(lit.) expand Show data source
RTECS
XY9275000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
16-26-36/37/39-45 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 + H312 + H332-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
95% expand Show data source
Impurities
<5% water expand Show data source
Empirical Formula (Hill Notation)
C9H21N3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 221430 external link
Packaging
100 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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