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Isophthalic acid, hexadecyl pent-4-enyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, hexadecyl pent-4-enyl ester
SpectraBase Compound ID 8H8t4sgXIWa
InChI InChI=1S/C29H46O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-24-33-29(31)27-22-20-21-26(25-27)28(30)32-23-18-6-4-2/h4,20-22,25H,2-3,5-19,23-24H2,1H3
InChIKey MTXJADGILKFDMU-UHFFFAOYSA-N
Mol Weight 458.7 g/mol
Molecular Formula C29H46O4
Exact Mass 458.33961 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID LDb7Rxb1Zs4
Name Isophthalic acid, hexadecyl pent-4-enyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 458.339609957 u
Formula C29H46O4
InChI InChI=1S/C29H46O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-24-33-29(31)27-22-20-21-26(25-27)28(30)32-23-18-6-4-2/h4,20-22,25H,2-3,5-19,23-24H2,1H3
InChIKey MTXJADGILKFDMU-UHFFFAOYSA-N
Molecular Weight 458.683 g/mol
SMILES C1=CC(=CC(=C1)C(=O)OCCCCCCCCCCCCCCCC)C(OCCCC=C)=O