Cas no 61964-76-9 (Butanoic acid, 3-bromo-2-oxo-, 1,1-dimethylethyl ester)
61964-76-9 structure
Product Name:Butanoic acid, 3-bromo-2-oxo-, 1,1-dimethylethyl ester
CAS No:61964-76-9
MF:C8H13BrO3
MW:237.091022253036
CID:462115
PubChem ID:23470149
Update Time:2025-04-19
Butanoic acid, 3-bromo-2-oxo-, 1,1-dimethylethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Butanoic acid, 3-bromo-2-oxo-, 1,1-dimethylethyl ester
- tert-butyl 3-bromo-2-oxobutanoate
- YNUGBNHGGVQACP-UHFFFAOYSA-N
- t-butyl 3-bromo-2-ketobutyrate
- tert-Butyl3-bromo-2-oxobutanoate
- DTXSID90634459
- SCHEMBL11387554
- 61964-76-9
-
- Inchi： 1S/C8H13BrO3/c1-5(9)6(10)7(11)12-8(2,3)4/h5H,1-4H3
- InChI Key： YNUGBNHGGVQACP-UHFFFAOYSA-N
- SMILES： BrC(C)C(C(=O)OC(C)(C)C)=O
Computed Properties
- Exact Mass: 236.00479
- Monoisotopic Mass: 236.00481g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 12
- Rotatable Bond Count: 4
- Complexity: 193
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.2
- Topological Polar Surface Area: 43.4?2
Experimental Properties
- PSA: 43.37
Butanoic acid, 3-bromo-2-oxo-, 1,1-dimethylethyl ester Related Literature
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Eric Besson,Stéphane Gastaldi,Emily Bloch,Selma Aslan,Hakim Karoui,Olivier Ouari,Micael Hardy Analyst, 2019,144, 4194-4203
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Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
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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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Tao Wang,Yangyang Liu,Yue Deng,Hongbo Fu,Jianmin Chen Environ. Sci.: Nano, 2018,5, 1821-1833
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Liao Xiaoqing,Li Ruiyi,Li Zaijun,Sun Xiulan,Wang Zhouping,Liu Junkang New J. Chem., 2015,39, 5240-5248
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