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Sebacic acid, isohexyl pentafluorophenyl ester

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Sebacic acid, isohexyl pentafluorophenyl ester
SpectraBase Compound ID ElrI1CU60vi
InChI InChI=1S/C22H29F5O4/c1-14(2)10-9-13-30-15(28)11-7-5-3-4-6-8-12-16(29)31-22-20(26)18(24)17(23)19(25)21(22)27/h14H,3-13H2,1-2H3
InChIKey QGXFWBAGVGANKE-UHFFFAOYSA-N
Mol Weight 452.46 g/mol
Molecular Formula C22H29F5O4
Exact Mass 452.1986 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6aus9PIRJEg
Name Sebacic acid, isohexyl pentafluorophenyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 452.198600225 u
Formula C22H29F5O4
InChI InChI=1S/C22H29F5O4/c1-14(2)10-9-13-30-15(28)11-7-5-3-4-6-8-12-16(29)31-22-20(26)18(24)17(23)19(25)21(22)27/h14H,3-13H2,1-2H3
InChIKey QGXFWBAGVGANKE-UHFFFAOYSA-N
Molecular Weight 452.462 g/mol
SMILES C(C(OC1=C(C(=C(C(=C1F)F)F)F)F)=O)CCCCCCCC(OCCCC(C)C)=O