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4,4-Diethoxybutanenitrile

CAT: 0127-OR1074535-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0127-OR1074535-01Size:1 g
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CAS Number
18381-45-8
MDL Number
MFCD00001965
Purity
97%
Smiles
N#CCCC(OCC)OCC

Chemical Information

4,4-Diethoxybutanenitrile
CAS Number18381-45-8
PubChem CID87616
IUPAC Name4,4-diethoxybutanenitrile
Molecular FormulaC8H15NO2
Molecular Weight157.21
XLogP0.8
Topological Polar Surface Area42.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count11
Formal Charge0
Complexity121
SMILES
CCOC(CCC#N)OCC
InChI
InChI=1S/C8H15NO2/c1-3-10-8(11-4-2)6-5-7-9/h8H,3-6H2,1-2H3
InChIKey
DRZCPHGVEATLFR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4,4-Diethoxybutanenitrile
CAS: 18381-45-8
CID: 87616
Formula: C8H15NO2
MW: 157.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight157.21
XLogP30.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass157.110278721
Monoisotopic Mass157.110278721
Topological Polar Surface Area42.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity121
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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