Cas no 75487-13-7 (Hexanoic acid, 5-bromo-4-oxo-, ethyl ester)
75487-13-7 structure
Product Name:Hexanoic acid, 5-bromo-4-oxo-, ethyl ester
CAS No:75487-13-7
MF:C8H13BrO3
MW:237.091022253036
CID:539467
PubChem ID:15107202
Update Time:2025-04-19
Hexanoic acid, 5-bromo-4-oxo-, ethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Hexanoic acid, 5-bromo-4-oxo-, ethyl ester
- ethyl 5-bromo-4-oxohexanoate
- DTXSID50568302
- SCHEMBL4328506
- 75487-13-7
-
- Inchi： 1S/C8H13BrO3/c1-3-12-8(11)5-4-7(10)6(2)9/h6H,3-5H2,1-2H3
- InChI Key： AECKHKIAYLJLAY-UHFFFAOYSA-N
- SMILES： BrC(C)C(CCC(=O)OCC)=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: 6
- Complexity: 168
- 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: 1.3
- Topological Polar Surface Area: 43.4?2
Experimental Properties
- PSA: 43.37
Hexanoic acid, 5-bromo-4-oxo-, ethyl ester Related Literature
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Ivor Lon?ari? Phys. Chem. Chem. Phys., 2015,17, 9436-9445
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David White,Sean R. Stowell Biomater. Sci., 2017,5, 463-474
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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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Christopher J. Harrison,Kyle J. Berean,Enrico Della Gaspera,Jian Zhen Ou,Richard B. Kaner,Kourosh Kalantar-zadeh,Torben Daeneke Nanoscale, 2016,8, 16276-16283
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Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
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