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Dodecanoic acid, isooctyl ester

View entire compound with spectra: 1 NMR, 1 FTIR, and 3 MS (GC)

Dodecanoic acid, isooctyl ester
SpectraBase Compound ID Lu4syIfaI9D
InChI InChI=1S/C20H40O2/c1-4-7-9-10-11-12-13-14-15-18-20(21)22-19(16-6-3)17-8-5-2/h19H,4-18H2,1-3H3
InChIKey DUWYUSJOTYPYQG-UHFFFAOYSA-N
Mol Weight 312.5 g/mol
Molecular Formula C20H40O2
Exact Mass 312.302831 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 8q2P3RF9A9B
Name Dodecanoic acid, isooctyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 312.302830526 u
Formula C20H40O2
InChI InChI=1S/C20H40O2/c1-4-7-9-10-11-12-13-14-15-18-20(21)22-19(16-6-3)17-8-5-2/h19H,4-18H2,1-3H3
InChIKey DUWYUSJOTYPYQG-UHFFFAOYSA-N
Molecular Weight 312.538 g/mol
SMILES C(CC(CCCC)OC(=O)CCCCCCCCCCC)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.964641