Cas no 651726-02-2 (Hexanoic acid, 4-bromo-2,2-dimethyl-3-oxo-, ethyl ester)
651726-02-2 structure
Product Name:Hexanoic acid, 4-bromo-2,2-dimethyl-3-oxo-, ethyl ester
CAS No:651726-02-2
MF:C10H17BrO3
MW:265.144182920456
CID:404191
PubChem ID:71376688
Update Time:2025-04-19
Hexanoic acid, 4-bromo-2,2-dimethyl-3-oxo-, ethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Hexanoic acid, 4-bromo-2,2-dimethyl-3-oxo-, ethyl ester
- ethyl 4-bromo-2,2-dimethyl-3-oxohexanoate
- 651726-02-2
- DTXSID00799361
-
- Inchi： 1S/C10H17BrO3/c1-5-7(11)8(12)10(3,4)9(13)14-6-2/h7H,5-6H2,1-4H3
- InChI Key： BZVWXVRKIJAFAP-UHFFFAOYSA-N
- SMILES： BrC(CC)C(C(C(=O)OCC)(C)C)=O
Computed Properties
- Exact Mass: 264.03611
- Monoisotopic Mass: 264.03611g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 14
- Rotatable Bond Count: 6
- Complexity: 223
- 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: 3
- Topological Polar Surface Area: 43.4?2
Experimental Properties
- PSA: 43.37
Hexanoic acid, 4-bromo-2,2-dimethyl-3-oxo-, ethyl ester Related Literature
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Tengfei Yu,Yuehan Wu,Wei Li,Bin Li RSC Adv., 2014,4, 34134-34143
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Fereshteh Bayat Environ. Sci.: Nano, 2021,8, 367-389
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Joo Chuan Yeo,Kenry Lab Chip, 2016,16, 4082-4090
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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