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Phthalic acid, hexyl 2-(pentafluorophenoxy)ethyl ester

View entire compound with spectra: 1 NMR

Phthalic acid, hexyl 2-(pentafluorophenoxy)ethyl ester
SpectraBase Compound ID HgnYWOSeSim
InChI InChI=1S/C22H21F5O5/c1-2-3-4-7-10-31-21(28)13-8-5-6-9-14(13)22(29)32-12-11-30-20-18(26)16(24)15(23)17(25)19(20)27/h5-6,8-9H,2-4,7,10-12H2,1H3
InChIKey MNSACJDUBHCFOU-UHFFFAOYSA-N
Mol Weight 460.4 g/mol
Molecular Formula C22H21F5O5
Exact Mass 460.130915 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 10dw5LzhnL2
Name Phthalic acid, hexyl 2-(pentafluorophenoxy)ethyl ester
Comments Computed using HOSE algorithm
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Exact Mass 460.130914586 u
Formula C22H21F5O5
InChI InChI=1S/C22H21F5O5/c1-2-3-4-7-10-31-21(28)13-8-5-6-9-14(13)22(29)32-12-11-30-20-18(26)16(24)15(23)17(25)19(20)27/h5-6,8-9H,2-4,7,10-12H2,1H3
InChIKey MNSACJDUBHCFOU-UHFFFAOYSA-N
Molecular Weight 460.397 g/mol
SMILES C(C1=CC=CC=C1C(OCCOC1=C(C(=C(C(=C1F)F)F)F)F)=O)(OCCCCCC)=O