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

*Links on SpectraBase are not permalinks.

Docosanoic acid 1-methyl-butyl ester

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 MS (GC)

Docosanoic acid 1-methyl-butyl ester
SpectraBase Compound ID 61QQyIP9LdC
InChI InChI=1S/C27H54O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27(28)29-26(3)24-5-2/h26H,4-25H2,1-3H3
InChIKey HIHKBYAYFBSBDJ-UHFFFAOYSA-N
Mol Weight 410.7 g/mol
Molecular Formula C27H54O2
Exact Mass 410.412381 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

Subscribe to view the full spectrum.

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

SpectraBase Spectrum ID 5aA6HitnsvK
Name Docosanoic acid 1-methyl-butyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 410.412380977 u
Formula C27H54O2
InChI InChI=1S/C27H54O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27(28)29-26(3)24-5-2/h26H,4-25H2,1-3H3
InChIKey HIHKBYAYFBSBDJ-UHFFFAOYSA-N
Molecular Weight 410.727 g/mol
SMILES C(CCCCCCCCCCCCCCCCCCCC)C(OC(CCC)C)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.912273