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Hexadecanoic acid, 1,3-propanediyl ester

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

Hexadecanoic acid, 1,3-propanediyl ester
SpectraBase Compound ID LiGRTbG78u9
InChI InChI=1S/C35H68O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-34(36)38-32-29-33-39-35(37)31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-33H2,1-2H3
InChIKey FBFGIPIHQQUDQF-UHFFFAOYSA-N
Mol Weight 552.9 g/mol
Molecular Formula C35H68O4
Exact Mass 552.511761 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID jpnn6xhznR
Name Hexadecanoic acid, 1,3-propanediyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 552.511760666 u
Formula C35H68O4
InChI InChI=1S/C35H68O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-34(36)38-32-29-33-39-35(37)31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-33H2,1-2H3
InChIKey FBFGIPIHQQUDQF-UHFFFAOYSA-N
Molecular Weight 552.925 g/mol
SMILES C(OCCCOC(CCCCCCCCCCCCCCC)=O)(CCCCCCCCCCCCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.926312