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41365-75-7 molecular structure
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3,3-diethoxypropan-1-amine

ChemBase ID: 155681
Molecular Formular: C7H17NO2
Molecular Mass: 147.21538
Monoisotopic Mass: 147.12592879
SMILES and InChIs

SMILES:
CCOC(CCN)OCC
Canonical SMILES:
NCCC(OCC)OCC
InChI:
InChI=1S/C7H17NO2/c1-3-9-7(5-6-8)10-4-2/h7H,3-6,8H2,1-2H3
InChIKey:
PXXMSHBZYAOHBD-UHFFFAOYSA-N

Cite this record

CBID:155681 http://www.chembase.cn/molecule-155681.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,3-diethoxypropan-1-amine
IUPAC Traditional name
3,3-diethoxypropan-1-amine
Synonyms
3-Aminopropionaldehyde diethylacetal
1-Amino-3,3-diethoxypropane
3-Aminopropionaldehyde diethyl acetal
3,3-Diethoxy-1-propylamine
1-氨基-3,3-二乙氧基丙烷
CAS Number
41365-75-7
MDL Number
MFCD00142581
PubChem SID
24891347
162249819
PubChem CID
521029

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 521029 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.429892  LogD (pH = 7.4) -1.914082 
Log P 0.5903872  Molar Refractivity 40.6924 cm3
Polarizability 16.534874 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)
Apperance
liquid expand Show data source
Boiling Point
72°C/12mm expand Show data source
Flash Point
172.4 °F expand Show data source
78 °C expand Show data source
78°C(172°F) expand Show data source
Density
0.91 g/mL at 25 °C(lit.) expand Show data source
0.910 expand Show data source
Refractive Index
1.4245 expand Show data source
Storage Warning
Air Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
UN Number
3267 expand Show data source
UN2735 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
I expand Show data source
Risk Statements
22-35 expand Show data source
34 expand Show data source
Safety Statements
26-27-36/37/39-45 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
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
H314-H318-H302-H227 expand Show data source
GHS Precautionary statements
P280-P303+P361+P353-P305+P351+P338-P310 expand Show data source
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3267 8/PG 2 expand Show data source
Purity
≥97% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C7H17NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A8597 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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