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2032-34-0 molecular structure
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3,3-diethoxypropanenitrile

ChemBase ID: 91060
Molecular Formular: C7H13NO2
Molecular Mass: 143.18362
Monoisotopic Mass: 143.09462866
SMILES and InChIs

SMILES:
O(C(CC#N)OCC)CC
Canonical SMILES:
CCOC(CC#N)OCC
InChI:
InChI=1S/C7H13NO2/c1-3-9-7(5-6-8)10-4-2/h7H,3-5H2,1-2H3
InChIKey:
WBOXEOCWOCJQNK-UHFFFAOYSA-N

Cite this record

CBID:91060 http://www.chembase.cn/molecule-91060.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,3-diethoxypropanenitrile
IUPAC Traditional name
3,3-diethoxypropanenitrile
Synonyms
Cyanoacetaldehyde diethyl acetal
3,3-Diethoxypropanenitrile
3,3-Diethoxypropionitrile
1,1-Diethoxy-2-cyanoethane
氰基乙醛缩二乙醇
1,1-二乙氧基-2-氰基乙烷
CAS Number
2032-34-0
EC Number
217-988-6
MDL Number
MFCD00040558
PubChem SID
162077764
24863564
PubChem CID
74851

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
LogD (pH = 5.5) 0.8900128  LogD (pH = 7.4) 0.8900128 
Log P 0.8900128  Molar Refractivity 38.0541 cm3
Polarizability 14.872867 Å3 Polar Surface Area 42.25 Å2

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
82-84°C expand Show data source
Boiling Point
63°C/10mm expand Show data source
91-93 °C/11 mmHg(lit.) expand Show data source
91-93°C/11mm expand Show data source
Flash Point
183.2 °F expand Show data source
84 °C expand Show data source
84°C expand Show data source
Density
0.954 expand Show data source
0.954 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4150 expand Show data source
1.4589 expand Show data source
n20/D 1.415(lit.) expand Show data source
Hydrophobicity(logP)
0.119 expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 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
H227 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P280-P370+P378A-P403+P235-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
95% expand Show data source
98% expand Show data source
Linear Formula
(C2H5O)2CHCH2CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 378615 external link
Packaging
25 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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