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

*Links on SpectraBase are not permalinks.

Sebacic acid, isohexyl 5-methoxy-3-phenylpentyl ester

View entire compound with spectra: 1 NMR

Sebacic acid, isohexyl 5-methoxy-3-phenylpentyl ester
SpectraBase Compound ID HQoY1y6dFYO
InChI InChI=1S/C28H46O5/c1-24(2)14-13-21-32-27(29)17-11-6-4-5-7-12-18-28(30)33-23-20-26(19-22-31-3)25-15-9-8-10-16-25/h8-10,15-16,24,26H,4-7,11-14,17-23H2,1-3H3
InChIKey ITSAITLOKYTRLJ-UHFFFAOYSA-N
Mol Weight 462.7 g/mol
Molecular Formula C28H46O5
Exact Mass 462.334525 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 J3u1QydP4yb
Name Sebacic acid, isohexyl 5-methoxy-3-phenylpentyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 462.334524576 u
Formula C28H46O5
InChI InChI=1S/C28H46O5/c1-24(2)14-13-21-32-27(29)17-11-6-4-5-7-12-18-28(30)33-23-20-26(19-22-31-3)25-15-9-8-10-16-25/h8-10,15-16,24,26H,4-7,11-14,17-23H2,1-3H3
InChIKey ITSAITLOKYTRLJ-UHFFFAOYSA-N
Molecular Weight 462.671 g/mol
SMILES C(CCCCCCCCC(OCCCC(C)C)=O)(OCCC(C1=CC=CC=C1)CCOC)=O