Cas no 55514-49-3 (2-Butenoic acid, 4-bromo-2-methyl-, ethyl ester, (E)-)
55514-49-3 structure
Product Name:2-Butenoic acid, 4-bromo-2-methyl-, ethyl ester, (E)-
CAS No:55514-49-3
MF:C7H11BrO2
MW:207.065041780472
CID:351675
PubChem ID:11816585
Update Time:2025-04-19
2-Butenoic acid, 4-bromo-2-methyl-, ethyl ester, (E)- Chemical and Physical Properties
Names and Identifiers
-
- 2-Butenoic acid, 4-bromo-2-methyl-, ethyl ester, (E)-
- ethyl 4-bromo-2-methylbut-2-enoate
- 2-butenoic acid, 4-bromo-2-methyl-, ethyl ester, (2E)-
- Ethyl (2E)-4-bromo-2-methylbut-2-enoate
- LogP
- 4-bromo-2-methylbut-2-enoic acid ethyl ester
- SCHEMBL4778252
- 55514-49-3
- Ethyl (2E)-4-bromo-2-methyl-2-butenoate
- DTXSID101278247
-
- MDL： MFCD09840565
- Inchi： 1S/C7H11BrO2/c1-3-10-7(9)6(2)4-5-8/h4H,3,5H2,1-2H3/b6-4+
- InChI Key： VKFMOZPLJUSLLU-GQCTYLIASA-N
- SMILES： BrC/C=C(\C)/C(=O)OCC
Computed Properties
- Exact Mass: 205.99423
- Monoisotopic Mass: 205.99424g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 10
- Rotatable Bond Count: 4
- Complexity: 141
- 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: 1.9
- Topological Polar Surface Area: 26.3?2
Experimental Properties
- PSA: 26.3
2-Butenoic acid, 4-bromo-2-methyl-, ethyl ester, (E)- Related Literature
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Amandine Altmayer-Henzien,Valérie Declerck,David J. Aitken,Ewen Lescop,Denis Merlet,Jonathan Farjon Org. Biomol. Chem., 2013,11, 7611-7615
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Chung-Sung Yang,Mong-Shian Shih,Fang-Yi Chang New J. Chem., 2006,30, 729-735
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Qiaoe Wang,Meiling Lian,Xiaowen Zhu,Xu Chen RSC Adv., 2021,11, 192-197
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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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Nan Fu,Naphaporn Chiewchan,Xiao Dong Chen Food Funct., 2020,11, 211-220
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