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Isophthalic acid, 3-methylpentyl pentadecyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, 3-methylpentyl pentadecyl ester
SpectraBase Compound ID 8iSbWmnxy1e
InChI InChI=1S/C29H48O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-22-32-28(30)26-19-18-20-27(24-26)29(31)33-23-21-25(3)5-2/h18-20,24-25H,4-17,21-23H2,1-3H3
InChIKey CIFRHSBZAZSWFD-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 4f6p3A0ydVh
Name Isophthalic acid, 3-methylpentyl pentadecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 460.355260022 u
Formula C29H48O4
InChI InChI=1S/C29H48O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-22-32-28(30)26-19-18-20-27(24-26)29(31)33-23-21-25(3)5-2/h18-20,24-25H,4-17,21-23H2,1-3H3
InChIKey CIFRHSBZAZSWFD-UHFFFAOYSA-N
Molecular Weight 460.699 g/mol
SMILES C1=C(C=CC=C1C(OCCC(CC)C)=O)C(=O)OCCCCCCCCCCCCCCC