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Phthalic acid, hexadecyl pentyl ester

View entire compound with spectra: 1 NMR, and 1 FTIR

Phthalic acid, hexadecyl pentyl ester
SpectraBase Compound ID 45ayP3GW4o4
InChI InChI=1S/C29H48O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-21-25-33-29(31)27-23-19-18-22-26(27)28(30)32-24-20-6-4-2/h18-19,22-23H,3-17,20-21,24-25H2,1-2H3
InChIKey SDQXTGWTLIEIGT-UHFFFAOYSA-N
Mol Weight 460.7 g/mol
Molecular Formula C29H48O4
Exact Mass 460.35526 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 467LlpKlKyi
Name Phthalic acid, hexadecyl pentyl ester
Comments Computed using HOSE algorithm
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Exact Mass 460.355260022 u
Formula C29H48O4
InChI InChI=1S/C29H48O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-21-25-33-29(31)27-23-19-18-22-26(27)28(30)32-24-20-6-4-2/h18-19,22-23H,3-17,20-21,24-25H2,1-2H3
InChIKey SDQXTGWTLIEIGT-UHFFFAOYSA-N
Molecular Weight 460.699 g/mol
SMILES C1(=CC=CC=C1C(OCCCCCCCCCCCCCCCC)=O)C(OCCCCC)=O