Cas no 90158-40-0 (2-Butenoic acid, 4-butoxy-2-cyano-3-methyl-, ethyl ester)
90158-40-0 structure
Product Name:2-Butenoic acid, 4-butoxy-2-cyano-3-methyl-, ethyl ester
CAS No:90158-40-0
MF:C12H19NO3
MW:225.284163713455
CID:792980
PubChem ID:71429997
Update Time:2025-04-19
2-Butenoic acid, 4-butoxy-2-cyano-3-methyl-, ethyl ester Chemical and Physical Properties
Names and Identifiers
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- 2-Butenoic acid, 4-butoxy-2-cyano-3-methyl-, ethyl ester
- ethyl 4-butoxy-2-cyano-3-methylbut-2-enoate
- DTXSID70848653
- 90158-40-0
-
- Inchi： 1S/C12H19NO3/c1-4-6-7-15-9-10(3)11(8-13)12(14)16-5-2/h4-7,9H2,1-3H3
- InChI Key： VKDOTIKAOIXAEW-UHFFFAOYSA-N
- SMILES： O(CC(=C(C#N)C(=O)OCC)C)CCCC
Computed Properties
- Exact Mass: 225.13649347g/mol
- Monoisotopic Mass: 225.13649347g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 16
- Rotatable Bond Count: 8
- Complexity: 299
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 1
- XLogP3: 2.4
- Topological Polar Surface Area: 59.3?2
2-Butenoic acid, 4-butoxy-2-cyano-3-methyl-, ethyl ester Related Literature
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M. Zeiger,N. J?ckel,P. Strubel,L. Borchardt,R. Reinhold,W. Nickel,J. Eckert,V. Presser,S. Kaskel J. Mater. Chem. A, 2015,3, 17983-17990
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Yiding Jiao,Liqun Kang,Jasper Berry-Gair,Kit McColl,Jianwei Li,Haobo Dong,Hao Jiang,Ryan Wang,Furio Corà,Dan J. L. Brett,Ivan P. Parkin J. Mater. Chem. A, 2020,8, 22075-22082
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David White,Sean R. Stowell Biomater. Sci., 2017,5, 463-474
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Eléonore Resongles,Corinne Casiot,Fran?oise Elbaz-Poulichet,Rémi Freydier,Odile Bruneel,Christine Piot,Sophie Delpoux,Aurélie Volant,Angélique Desoeuvre Environ. Sci.: Processes Impacts, 2013,15, 1536-1544
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Abdelaziz Houmam,Emad M. Hamed Chem. Commun., 2012,48, 11328-11330
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