Cas no 59807-51-1 (2-Butenoic acid, 4,4-diethoxy-, methyl ester, (E)-)
59807-51-1 structure
Product Name:2-Butenoic acid, 4,4-diethoxy-, methyl ester, (E)-
CAS No:59807-51-1
MF:C9H16O4
MW:188.220943450928
CID:337240
PubChem ID:54107337
Update Time:2025-04-19
2-Butenoic acid, 4,4-diethoxy-, methyl ester, (E)- Chemical and Physical Properties
Names and Identifiers
-
- 2-Butenoic acid, 4,4-diethoxy-, methyl ester, (E)-
- methyl 4,4-diethoxybut-2-enoate
- DTXSID30709079
- 59807-51-1
-
- Inchi： 1S/C9H16O4/c1-4-12-9(13-5-2)7-6-8(10)11-3/h6-7,9H,4-5H2,1-3H3
- InChI Key： NERJVPUVPANKGG-UHFFFAOYSA-N
- SMILES： O(CC)C(C=CC(=O)OC)OCC
Computed Properties
- Exact Mass: 188.10488
- Monoisotopic Mass: 188.10485899g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 13
- Rotatable Bond Count: 7
- Complexity: 159
- 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: 0.9
- Topological Polar Surface Area: 44.8?2
Experimental Properties
- PSA: 44.76
2-Butenoic acid, 4,4-diethoxy-, methyl ester, (E)- Related Literature
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Ivor Lon?ari? Phys. Chem. Chem. Phys., 2015,17, 9436-9445
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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Xiaotong Feng,Lei Bian,Jie Ma,Lei Zhou,Xiayan Wang,Guangsheng Guo,Qiaosheng Pu Chem. Commun., 2019,55, 3963-3966
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Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
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Liao Xiaoqing,Li Ruiyi,Li Zaijun,Sun Xiulan,Wang Zhouping,Liu Junkang New J. Chem., 2015,39, 5240-5248
59807-51-1 (2-Butenoic acid, 4,4-diethoxy-, methyl ester, (E)-) Related Products
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- 1444113-98-7(N-(3-cyanothiolan-3-yl)-2-[(2,2,2-trifluoroethyl)sulfanyl]pyridine-4-carboxamide)
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