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Sebacic acid, oct-3-yl propyl ester

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

Sebacic acid, oct-3-yl propyl ester
SpectraBase Compound ID KXZkCGWxCD3
InChI InChI=1S/C21H40O4/c1-4-7-12-15-19(6-3)25-21(23)17-14-11-9-8-10-13-16-20(22)24-18-5-2/h19H,4-18H2,1-3H3
InChIKey DDLBEERQXVUQQG-UHFFFAOYSA-N
Mol Weight 356.5 g/mol
Molecular Formula C21H40O4
Exact Mass 356.29266 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID ID5mtUpMQJb
Name Sebacic acid, oct-3-yl propyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 356.292659764 u
Formula C21H40O4
InChI InChI=1S/C21H40O4/c1-4-7-12-15-19(6-3)25-21(23)17-14-11-9-8-10-13-16-20(22)24-18-5-2/h19H,4-18H2,1-3H3
InChIKey DDLBEERQXVUQQG-UHFFFAOYSA-N
Molecular Weight 356.547 g/mol
SMILES C(CCCCCCCC(OC(CCCCC)CC)=O)C(OCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.97572