Cas no 1840-80-8 (Hexanoic acid, 5-oxo-2-(trifluoroacetyl)-, ethyl ester)
1840-80-8 structure
Product Name:Hexanoic acid, 5-oxo-2-(trifluoroacetyl)-, ethyl ester
CAS No:1840-80-8
MF:C10H13F3O4
MW:254.203034162521
CID:1378289
PubChem ID:11276841
Update Time:2025-04-20
Hexanoic acid, 5-oxo-2-(trifluoroacetyl)-, ethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Hexanoic acid, 5-oxo-2-(trifluoroacetyl)-, ethyl ester
- ethyl 5-oxo-2-(2,2,2-trifluoroacetyl)hexanoate
- 1840-80-8
- DTXSID00460963
- SCHEMBL26968700
-
- Inchi： 1S/C10H13F3O4/c1-3-17-9(16)7(5-4-6(2)14)8(15)10(11,12)13/h7H,3-5H2,1-2H3
- InChI Key： KCPDSBKGLBAALC-UHFFFAOYSA-N
- SMILES： FC(C(C(C(=O)OCC)CCC(C)=O)=O)(F)F
Computed Properties
- Exact Mass: 254.07659
- Monoisotopic Mass: 254.07659338g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 7
- Heavy Atom Count: 17
- Rotatable Bond Count: 7
- Complexity: 309
- 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: 1.5
- Topological Polar Surface Area: 60.4?2
Experimental Properties
- PSA: 60.44
Hexanoic acid, 5-oxo-2-(trifluoroacetyl)-, ethyl ester Related Literature
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Kui Wu,Zhihua Yang,Shilie Pan Dalton Trans., 2015,44, 19856-19864
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Mei Zhang,Jingjing Guo,Tingting Liu,Zhanyu He,Majeed Irfan,Zujin Zhao,Zhuo Zeng J. Mater. Chem. C, 2020,8, 14919-14924
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Masrudin Md Yusoff,Muggundha Raoov,Noorfatimah Yahaya,Noorashikin Md Salleh RSC Adv., 2017,7, 35832-35844
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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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Somenath Panda,Kaushik Kundu,Anusha Basaiahgari,Sanjib Senapati,Ramesh L. Gardas New J. Chem., 2018,42, 7105-7118
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