Cas no 278602-14-5 (Butanenitrile,2-(ethoxymethylene)-3-oxo-, (2E)-)
278602-14-5 structure
Product Name:Butanenitrile,2-(ethoxymethylene)-3-oxo-, (2E)-
CAS No:278602-14-5
MF:C7H9NO2
MW:139.151861906052
CID:248191
PubChem ID:5323717
Update Time:2025-04-19
Butanenitrile,2-(ethoxymethylene)-3-oxo-, (2E)- Chemical and Physical Properties
Names and Identifiers
-
- Butanenitrile,2-(ethoxymethylene)-3-oxo-, (2E)-
- 2-Ethoxymethylene-3-oxobutananitrile
- 2-(ethoxymethylene)-3-oxoButanenitrile
- 105224-25-7
- MFCD07437816
- Butanenitrile,2-(ethoxymethylene)-3-oxo-
- InChI=1/C7H9NO2/c1-3-10-5-7(4-8)6(2)9/h5H,3H2,1-2H3/b7-5
- SCHEMBL1579846
- (E)-2-(Ethoxymethylene)-3-oxobutanenitrile
- 2-ETHOXYMETHYLENE-3-OXOBUTANENITRILE
- Butanenitrile, 2-(ethoxymethylene)-3-oxo-, (Z)- (9CI)
- starbld0021968
- 278602-14-5
-
- Inchi： 1S/C7H9NO2/c1-3-10-5-7(4-8)6(2)9/h5H,3H2,1-2H3/b7-5+
- InChI Key： CRIIDVVGWAPYMC-FNORWQNLSA-N
- SMILES： O(/C=C(\C#N)/C(C)=O)CC
Computed Properties
- Exact Mass: 139.06337
- Monoisotopic Mass: 139.063328530g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 10
- Rotatable Bond Count: 3
- Complexity: 197
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- XLogP3: 0.5
- Topological Polar Surface Area: 50.1?2
Experimental Properties
- PSA: 50.09
Butanenitrile,2-(ethoxymethylene)-3-oxo-, (2E)- Related Literature
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Tanya Ostapenko,Peter J. Collings,Samuel N. Sprunt,J. T. Gleeson Soft Matter, 2013,9, 9487-9498
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M. A. Piechowiak,A. Videcoq,R. Ferrando,D. Bochicchio,C. Pagnoux,F. Rossignol Phys. Chem. Chem. Phys., 2012,14, 1431-1439
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James D. Kirkham,Patrick M. Delaney,George J. Ellames,Eleanor C. Row,Joseph P. A. Harrity Chem. Commun., 2010,46, 5154-5156
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Inês S. Albuquerque,Hélia F. Jeremias,Miguel Chaves-Ferreira,Dijana Matak-Vinkovic,Omar Boutureira,Carlos C. Rom?o Chem. Commun., 2015,51, 3993-3996
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