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Phthalic acid, heptadecyl 2,2,3,3,4,4,4-heptafluorobutyl ester

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Phthalic acid, heptadecyl 2,2,3,3,4,4,4-heptafluorobutyl ester
SpectraBase Compound ID FzSE6KcAUyj
InChI InChI=1S/C29H41F7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-39-25(37)23-19-16-17-20-24(23)26(38)40-22-27(30,31)28(32,33)29(34,35)36/h16-17,19-20H,2-15,18,21-22H2,1H3
InChIKey HVQOSRTYUVITIV-UHFFFAOYSA-N
Mol Weight 586.6 g/mol
Molecular Formula C29H41F7O4
Exact Mass 586.289307 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID FePCQuLiAbz
Name Phthalic acid, heptadecyl 2,2,3,3,4,4,4-heptafluorobutyl ester
Comments Computed using HOSE algorithm
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Exact Mass 586.289306937 u
Formula C29H41F7O4
InChI InChI=1S/C29H41F7O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-39-25(37)23-19-16-17-20-24(23)26(38)40-22-27(30,31)28(32,33)29(34,35)36/h16-17,19-20H,2-15,18,21-22H2,1H3
InChIKey HVQOSRTYUVITIV-UHFFFAOYSA-N
Molecular Weight 586.632 g/mol
SMILES C1=CC(=C(C=C1)C(OCCCCCCCCCCCCCCCCC)=O)C(OCC(C(C(F)(F)F)(F)F)(F)F)=O