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Octanoic acid octadecyl ester

View entire compound with spectra: 1 NMR, 1 FTIR, and 4 MS (GC)

Octanoic acid octadecyl ester
SpectraBase Compound ID K2aYCosgcZa
InChI InChI=1S/C26H52O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25-28-26(27)24-22-20-8-6-4-2/h3-25H2,1-2H3
InChIKey VNLRTFSQCPNNIM-UHFFFAOYSA-N
Mol Weight 396.7 g/mol
Molecular Formula C26H52O2
Exact Mass 396.396731 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 7HS5lSfjZSO
Name Octanoic acid, octadecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 396.396730912 u
Formula C26H52O2
InChI InChI=1S/C26H52O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25-28-26(27)24-22-20-8-6-4-2/h3-25H2,1-2H3
InChIKey VNLRTFSQCPNNIM-UHFFFAOYSA-N
Molecular Weight 396.700 g/mol
SMILES CCCCCCCC(OCCCCCCCCCCCCCCCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.933729