For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.

Hexanoic acid, 3,5,5-trimethyl-, heptadecyl ester

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

Hexanoic acid, 3,5,5-trimethyl-, heptadecyl ester
SpectraBase Compound ID EQZzxWnV5db
InChI InChI=1S/C26H52O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-25(27)22-24(2)23-26(3,4)5/h24H,6-23H2,1-5H3
InChIKey QBUCOQMZPGBRSL-UHFFFAOYSA-N
Mol Weight 396.7 g/mol
Molecular Formula C26H52O2
Exact Mass 396.396731 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID CrCI7ptmSis
Name Hexanoic acid, 3,5,5-trimethyl-, heptadecyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 396.396730912 u
Formula C26H52O2
InChI InChI=1S/C26H52O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-25(27)22-24(2)23-26(3,4)5/h24H,6-23H2,1-5H3
InChIKey QBUCOQMZPGBRSL-UHFFFAOYSA-N
Molecular Weight 396.700 g/mol
SMILES C(CC(OCCCCCCCCCCCCCCCCC)=O)(CC(C)(C)C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.863708