Cas no 95604-09-4 (Pentanoic acid, 4-bromo-2-methyl-3-oxo-, methyl ester)
95604-09-4 structure
Product Name:Pentanoic acid, 4-bromo-2-methyl-3-oxo-, methyl ester
CAS No:95604-09-4
MF:C7H11BrO3
MW:223.064441919327
CID:734947
PubChem ID:24978315
Update Time:2025-04-19
Pentanoic acid, 4-bromo-2-methyl-3-oxo-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- Pentanoic acid, 4-bromo-2-methyl-3-oxo-, methyl ester
- methyl 4-bromo-2-methyl-3-oxopentanoate
- SCHEMBL4476955
- 4-bromo-3-oxo-2-methyl-pentanoic acid methyl ester
- DTXSID60648346
- 4-bromo-2-methyl-3-oxo-pentanoic acid methyl ester
- NNNIXHQGXKTRNT-UHFFFAOYSA-N
- 95604-09-4
-
- Inchi： 1S/C7H11BrO3/c1-4(7(10)11-3)6(9)5(2)8/h4-5H,1-3H3
- InChI Key： NNNIXHQGXKTRNT-UHFFFAOYSA-N
- SMILES： BrC(C)C(C(C(=O)OC)C)=O
Computed Properties
- Exact Mass: 221.98916g/mol
- Monoisotopic Mass: 221.98916g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 11
- Rotatable Bond Count: 4
- Complexity: 167
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 2
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.7
- Topological Polar Surface Area: 43.4?2
Pentanoic acid, 4-bromo-2-methyl-3-oxo-, methyl ester Related Literature
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Xixi Li,Nanwei Zhu,Ruohan Li,Qinpu Zhang Anal. Methods, 2020,12, 3376-3381
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Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
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Bo Cao,Yin Wei Chem. Commun., 2018,54, 2870-2873
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M. T. Colomer,S. Díaz-Moreno,A. Tamayo,A. L. Ortiz J. Mater. Chem. C, 2018,6, 12643-12651
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