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6346-09-4 molecular structure
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4,4-diethoxybutan-1-amine

ChemBase ID: 147866
Molecular Formular: C8H19NO2
Molecular Mass: 161.24196
Monoisotopic Mass: 161.14157885
SMILES and InChIs

SMILES:
CCOC(CCCN)OCC
Canonical SMILES:
NCCCC(OCC)OCC
InChI:
InChI=1S/C8H19NO2/c1-3-10-8(11-4-2)6-5-7-9/h8H,3-7,9H2,1-2H3
InChIKey:
GFLPSABXBDCMCN-UHFFFAOYSA-N

Cite this record

CBID:147866 http://www.chembase.cn/molecule-147866.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,4-diethoxybutan-1-amine
IUPAC Traditional name
4,4-diethoxy-butylamine
Synonyms
4,4-Diethoxybutylamine
4-Aminobutyraldehyde diethyl acetal
4,4-Diethoxybutan-1-amine
4-Aminobutanal diethyl acetal
1-Amino-4,4-diethoxybutane
4-氨基丁醛二乙缩醛
4-氨基丁醛缩二乙醇
4-氨基丁醛二乙基缩醛
CAS Number
6346-09-4
EC Number
228-753-2
MDL Number
MFCD00008227
Beilstein Number
1739649
PubChem SID
24846041
24890860
162242048
PubChem CID
80672

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 80672 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.355166  LogD (pH = 7.4) -1.9319915 
Log P 0.66870505  Molar Refractivity 45.861 cm3
Polarizability 18.374706 Å3 Polar Surface Area 44.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
196 °C(lit.) expand Show data source
196-198°C expand Show data source
Flash Point
143.6 °F expand Show data source
62 °C expand Show data source
63°C(145°F) expand Show data source
Density
0.907 expand Show data source
0.933 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4270 expand Show data source
n20/D 1.428 expand Show data source
n20/D 1.428(lit.) expand Show data source
Storage Warning
Air Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN2735 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 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
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H314-H318-H227 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥90% (NT) expand Show data source
90% expand Show data source
95% expand Show data source
95+% expand Show data source
Grade
technical expand Show data source
technical grade expand Show data source
Linear Formula
H2N(CH2)3CH(OC2H5)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A44150 external link
Packaging
1, 5, 25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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