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1-Methylbutyl docosanoate

View entire compound with spectra: 1 MS (GC)

1-Methylbutyl docosanoate
SpectraBase Compound ID 61QQyIP9LdC
InChI InChI=1S/C27H54O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27(28)29-26(3)24-5-2/h26H,4-25H2,1-3H3
InChIKey HIHKBYAYFBSBDJ-UHFFFAOYSA-N
Mol Weight 410.7 g/mol
Molecular Formula C27H54O2
Exact Mass 410.412381 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID LWkpgsUtWuC
Name 1-Methylbutyl docosanoate
Alternate Name(s) behenic acid 1-methylbutyl ester Docosanoic acid 1-methyl-butyl ester Docosanoic acid pentan-2-yl ester Pentan-2-yl docosanoate
CAS Registry Number 300382-72-3
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C27H54O2
InChI InChI=1S/C27H54O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27(28)29-26(3)24-5-2/h26H,4-25H2,1-3H3
InChIKey HIHKBYAYFBSBDJ-UHFFFAOYSA-N
Molecular Weight 410.727 g/mol
SMILES C(CCCCCCCCCCCCCCCCCCCC)C(OC(CCC)C)=O
SPLASH splash10-006x-9001000000-7d9fa74299a3c18dd44f
Wiley ID 1458117