Cas no 64976-51-8 (2-Butenoic acid, 4-(acetyloxy)-2-cyano-3-methyl-, ethyl ester)
64976-51-8 structure
Product Name:2-Butenoic acid, 4-(acetyloxy)-2-cyano-3-methyl-, ethyl ester
CAS No:64976-51-8
MF:C10H13NO4
MW:211.214523077011
CID:409766
PubChem ID:71377575
Update Time:2025-04-19
2-Butenoic acid, 4-(acetyloxy)-2-cyano-3-methyl-, ethyl ester Chemical and Physical Properties
Names and Identifiers
-
- 2-Butenoic acid, 4-(acetyloxy)-2-cyano-3-methyl-, ethyl ester
- ethyl 4-acetyloxy-2-cyano-3-methylbut-2-enoate
- ETHYL 4-(ACETYLOXY)-2-CYANO-3-METHYLBUT-2-ENOATE
- DTXSID00800209
- 64976-51-8
-
- Inchi： 1S/C10H13NO4/c1-4-14-10(13)9(5-11)7(2)6-15-8(3)12/h4,6H2,1-3H3
- InChI Key： BYHGGGYEUSALNO-UHFFFAOYSA-N
- SMILES： O(C(C)=O)CC(C)=C(C#N)C(=O)OCC
Computed Properties
- Exact Mass: 211.08449
- Monoisotopic Mass: 211.08445790g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 15
- Rotatable Bond Count: 6
- Complexity: 335
- 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: 1.2
- Topological Polar Surface Area: 76.4?2
Experimental Properties
- PSA: 76.39
2-Butenoic acid, 4-(acetyloxy)-2-cyano-3-methyl-, ethyl ester Related Literature
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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Chen-Yu Chien,Sheng-Sheng Yu Chem. Commun., 2020,56, 11949-11952
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J. Matthew Kurley,Phillip W. Halstenberg,Abbey McAlister,Stephen Raiman,Richard T. Mayes RSC Adv., 2019,9, 25602-25608
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Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
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