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Pimelic acid, propyl 2,4,4-trimethylpentyl ester

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

Pimelic acid, propyl 2,4,4-trimethylpentyl ester
SpectraBase Compound ID 61FsnDnNZps
InChI InChI=1S/C18H34O4/c1-6-12-21-16(19)10-8-7-9-11-17(20)22-14-15(2)13-18(3,4)5/h15H,6-14H2,1-5H3
InChIKey LJFKMHZLDFNQOC-UHFFFAOYSA-N
Mol Weight 314.5 g/mol
Molecular Formula C18H34O4
Exact Mass 314.24571 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 4u7KmnFrZkh
Name Pimelic acid, propyl 2,4,4-trimethylpentyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 314.245709571 u
Formula C18H34O4
InChI InChI=1S/C18H34O4/c1-6-12-21-16(19)10-8-7-9-11-17(20)22-14-15(2)13-18(3,4)5/h15H,6-14H2,1-5H3
InChIKey LJFKMHZLDFNQOC-UHFFFAOYSA-N
SMILES C(OCC(C)CC(C)(C)C)(=O)CCCCCC(OCCC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.955392