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Pimelic acid, butyl 4-octyl ester

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Pimelic acid, butyl 4-octyl ester
SpectraBase Compound ID 5hMFmQApBFl
InChI InChI=1S/C19H36O4/c1-4-7-13-17(12-6-3)23-19(21)15-11-9-10-14-18(20)22-16-8-5-2/h17H,4-16H2,1-3H3
InChIKey ITNHUPIRAMDCCX-UHFFFAOYSA-N
Mol Weight 328.5 g/mol
Molecular Formula C19H36O4
Exact Mass 328.26136 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 274q5ogn7YJ
Name Pimelic acid, butyl 4-octyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 328.261359635 u
Formula C19H36O4
InChI InChI=1S/C19H36O4/c1-4-7-13-17(12-6-3)23-19(21)15-11-9-10-14-18(20)22-16-8-5-2/h17H,4-16H2,1-3H3
InChIKey ITNHUPIRAMDCCX-UHFFFAOYSA-N
Molecular Weight 328.493 g/mol
SMILES C(OC(CCCC)CCC)(=O)CCCCCC(OCCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.903577