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Phenylacyl-omega-cycloheptylundecanoate

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 MS (GC)

Phenylacyl-omega-cycloheptylundecanoate
SpectraBase Compound ID 30hWSpYqsUF
InChI InChI=1S/C26H40O3/c27-25(24-19-13-9-14-20-24)22-29-26(28)21-15-6-4-2-1-3-5-10-16-23-17-11-7-8-12-18-23/h9,13-14,19-20,23H,1-8,10-12,15-18,21-22H2
InChIKey XTDPDKYJTZDVGU-UHFFFAOYSA-N
Mol Weight 400.6 g/mol
Molecular Formula C26H40O3
Exact Mass 400.297745 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID BKr637LwZ1d
Name Phenylacyl-omega-cycloheptylundecanoate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 400.297745145 u
Formula C26H40O3
InChI InChI=1S/C26H40O3/c27-25(24-19-13-9-14-20-24)22-29-26(28)21-15-6-4-2-1-3-5-10-16-23-17-11-7-8-12-18-23/h9,13-14,19-20,23H,1-8,10-12,15-18,21-22H2
InChIKey XTDPDKYJTZDVGU-UHFFFAOYSA-N
Molecular Weight 400.603 g/mol
SMILES C(=O)(C=1C=CC=CC1)COC(=O)CCCCCCCCCCC1CCCCCC1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.868025