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Benzeneacetic acid, .alpha.-(octadecyloxy)-, methyl ester, (.+-.)-

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

Benzeneacetic acid, .alpha.-(octadecyloxy)-, methyl ester, (.+-.)-
SpectraBase Compound ID B0G7CElLMVV
InChI InChI=1S/C27H46O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-30-26(27(28)29-2)25-22-19-18-20-23-25/h18-20,22-23,26H,3-17,21,24H2,1-2H3
InChIKey SQCXGWCYOXFTOK-UHFFFAOYSA-N
Mol Weight 418.7 g/mol
Molecular Formula C27H46O3
Exact Mass 418.344695 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID KlysYnp3W8A
Name Benzeneacetic acid, .alpha.-(octadecyloxy)-, methyl ester, (.+-.)-
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 418.344695338 u
Formula C27H46O3
InChI InChI=1S/C27H46O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-30-26(27(28)29-2)25-22-19-18-20-23-25/h18-20,22-23,26H,3-17,21,24H2,1-2H3
InChIKey SQCXGWCYOXFTOK-UHFFFAOYSA-N
Molecular Weight 418.662 g/mol
SMILES C(C(C1=CC=CC=C1)OCCCCCCCCCCCCCCCCCC)(=O)OC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.888598