Cas no 646534-01-2 (Pentanoic acid, 4-bromo-2,2-dimethyl-3-oxo-, ethyl ester)
646534-01-2 structure
Product Name:Pentanoic acid, 4-bromo-2,2-dimethyl-3-oxo-, ethyl ester
CAS No:646534-01-2
MF:C9H15BrO3
MW:251.117602586746
CID:419266
PubChem ID:12989241
Update Time:2025-04-19
Pentanoic acid, 4-bromo-2,2-dimethyl-3-oxo-, ethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Pentanoic acid, 4-bromo-2,2-dimethyl-3-oxo-, ethyl ester
- ethyl 4-bromo-2,2-dimethyl-3-oxopentanoate
- 646534-01-2
- DTXSID40514459
-
- Inchi： 1S/C9H15BrO3/c1-5-13-8(12)9(3,4)7(11)6(2)10/h6H,5H2,1-4H3
- InChI Key： FGRPHSNILDFPTJ-UHFFFAOYSA-N
- SMILES： BrC(C)C(C(C(=O)OCC)(C)C)=O
Computed Properties
- Exact Mass: 250.02045
- Monoisotopic Mass: 250.02046g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 13
- Rotatable Bond Count: 5
- Complexity: 211
- 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: 2.5
- Topological Polar Surface Area: 43.4?2
Experimental Properties
- PSA: 43.37
Pentanoic acid, 4-bromo-2,2-dimethyl-3-oxo-, ethyl ester Related Literature
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Adeline Huiling Loo,Alessandra Bonanni,Martin Pumera Analyst, 2013,138, 467-471
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Muniyandi Sankaralingam,So Hyun Jeon,Yong-Min Lee,Mi Sook Seo,Wonwoo Nam Dalton Trans., 2016,45, 376-383
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Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
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Jing Chen,Yu Shao,Danzhen Li J. Mater. Chem. A, 2017,5, 937-941
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