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Home > Fluorides > 1161004-61-0
1161004-61-0 | Hexanoic acid, 6,6,6-trifluoro-5-oxo-, methyl ester
CAS No: 1161004-61-0 Catalog No: AG000BNB MDL No:MFCD18909903
Product Description
Catalog Number:
AG000BNB
Chemical Name:
Hexanoic acid, 6,6,6-trifluoro-5-oxo-, methyl ester
CAS Number:
1161004-61-0
Molecular Formula:
C7H9F3O3
Molecular Weight:
198.1398
MDL Number:
MFCD18909903
IUPAC Name:
methyl 6,6,6-trifluoro-5-oxohexanoate
InChI:
InChI=1S/C7H9F3O3/c1-13-6(12)4-2-3-5(11)7(8,9)10/h2-4H2,1H3
InChI Key:
LXBQVXIGYLVDLU-UHFFFAOYSA-N
SMILES:
COC(=O)CCCC(=O)C(F)(F)F
Properties
Complexity:
198
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
198.05g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
198.141g/mol
Monoisotopic Mass:
198.05g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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