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27431-62-5 molecular structure
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(4-aminobutyl)diethylamine

ChemBase ID: 10696
Molecular Formular: C8H20N2
Molecular Mass: 144.2578
Monoisotopic Mass: 144.16264865
SMILES and InChIs

SMILES:
C(N(CCCCN)CC)C
Canonical SMILES:
NCCCCN(CC)CC
InChI:
InChI=1S/C8H20N2/c1-3-10(4-2)8-6-5-7-9/h3-9H2,1-2H3
InChIKey:
JILXUIANNUALRZ-UHFFFAOYSA-N

Cite this record

CBID:10696 http://www.chembase.cn/molecule-10696.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-aminobutyl)diethylamine
IUPAC Traditional name
(4-aminobutyl)diethylamine
Synonyms
4-(Diethylamino)butylamine
N,N-Diethyl-1,4-butanediamine
4-(Diethylamino)butylamine
N,N'-DIETHYLBUTANE-1,4-DIAMINE
N,N-二乙基-1,4-丁二胺
CAS Number
27431-62-5
EC Number
248-456-1
MDL Number
MFCD00014836
PubChem SID
160974003
PubChem CID
117976

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 117976 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -5.820497  LogD (pH = 7.4) -4.734128 
Log P 0.684124  Molar Refractivity 46.9451 cm3
Polarizability 18.552586 Å3 Polar Surface Area 29.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
55°C/ 3mm expand Show data source
72-24°C/10mm expand Show data source
Density
0.83 expand Show data source
Storage Warning
Air & Moisture Sensitive expand Show data source
CORROSIVE expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN2735 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
20-26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
Purity
96% expand Show data source
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05205156 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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