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Docosyl 2-methylbutanoate

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

Docosyl 2-methylbutanoate
SpectraBase Compound ID 3Mruq5wSAac
InChI InChI=1S/C27H54O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-27(28)26(3)5-2/h26H,4-25H2,1-3H3
InChIKey BSRNSGUECIVUMQ-UHFFFAOYSA-N
Mol Weight 410.7 g/mol
Molecular Formula C27H54O2
Exact Mass 410.412381 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 5F7DVJSjaCk
Name Docosyl 2-methylbutanoate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 410.412380977 u
Formula C27H54O2
InChI InChI=1S/C27H54O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29-27(28)26(3)5-2/h26H,4-25H2,1-3H3
InChIKey BSRNSGUECIVUMQ-UHFFFAOYSA-N
Molecular Weight 410.727 g/mol
SMILES C(OC(=O)C(CC)C)CCCCCCCCCCCCCCCCCCCCC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.956156