For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.

Isophthalic acid, hexadecyl neopentyl ester

View entire compound with spectra: 1 NMR

Isophthalic acid, hexadecyl neopentyl ester
SpectraBase Compound ID JbM186TZwrF
InChI InChI=1S/C29H48O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-32-27(30)25-20-19-21-26(23-25)28(31)33-24-29(2,3)4/h19-21,23H,5-18,22,24H2,1-4H3
InChIKey BFRHELRKLRTXIW-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

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID 3CvUUDLivFq
Name Isophthalic acid, hexadecyl neopentyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 460.355260022 u
Formula C29H48O4
InChI InChI=1S/C29H48O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-32-27(30)25-20-19-21-26(23-25)28(31)33-24-29(2,3)4/h19-21,23H,5-18,22,24H2,1-4H3
InChIKey BFRHELRKLRTXIW-UHFFFAOYSA-N
Molecular Weight 460.699 g/mol
SMILES C(C1=CC=CC(C(OCC(C)(C)C)=O)=C1)(OCCCCCCCCCCCCCCCC)=O