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

*Links on SpectraBase are not permalinks.

Sebacic acid, isohexyl pentyl ester

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

Sebacic acid, isohexyl pentyl ester
SpectraBase Compound ID AVw1JSdgEHM
InChI InChI=1S/C21H40O4/c1-4-5-12-17-24-20(22)15-10-8-6-7-9-11-16-21(23)25-18-13-14-19(2)3/h19H,4-18H2,1-3H3
InChIKey PXCSJSVAODQQQL-UHFFFAOYSA-N
Mol Weight 356.5 g/mol
Molecular Formula C21H40O4
Exact Mass 356.29266 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

View the Full Spectrum for FREE!

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

SpectraBase Spectrum ID 4Gx8hMpH3Sx
Name Sebacic acid, isohexyl pentyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 356.292659764 u
Formula C21H40O4
InChI InChI=1S/C21H40O4/c1-4-5-12-17-24-20(22)15-10-8-6-7-9-11-16-21(23)25-18-13-14-19(2)3/h19H,4-18H2,1-3H3
InChIKey PXCSJSVAODQQQL-UHFFFAOYSA-N
Molecular Weight 356.547 g/mol
SMILES C(CCCCCC(OCCCC(C)C)=O)CCC(OCCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.940352