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Sebacic acid, 4-heptyl pentyl ester

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

Sebacic acid, 4-heptyl pentyl ester
SpectraBase Compound ID GHq6oeYEfZM
InChI InChI=1S/C22H42O4/c1-4-7-14-19-25-21(23)17-12-10-8-9-11-13-18-22(24)26-20(15-5-2)16-6-3/h20H,4-19H2,1-3H3
InChIKey FHVFOTGYIUFUPC-UHFFFAOYSA-N
Mol Weight 370.6 g/mol
Molecular Formula C22H42O4
Exact Mass 370.30831 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID zjgPPBGn8T
Name Sebacic acid, 4-heptyl pentyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 370.308309828 u
Formula C22H42O4
InChI InChI=1S/C22H42O4/c1-4-7-14-19-25-21(23)17-12-10-8-9-11-13-18-22(24)26-20(15-5-2)16-6-3/h20H,4-19H2,1-3H3
InChIKey FHVFOTGYIUFUPC-UHFFFAOYSA-N
Molecular Weight 370.574 g/mol
SMILES C(CCCCC(OC(CCC)CCC)=O)CCCC(OCCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.966002