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Heneicosanoic acid, 3,20,20-trimethyl-, methyl ester

View entire compound with spectra: 1 NMR, 1 FTIR, and 2 MS (GC)

Heneicosanoic acid, 3,20,20-trimethyl-, methyl ester
SpectraBase Compound ID IRdTZfwoR24
InChI InChI=1S/C25H50O2/c1-23(22-24(26)27-5)20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-25(2,3)4/h23H,6-22H2,1-5H3
InChIKey OUIZSTMJYPOTOW-UHFFFAOYSA-N
Mol Weight 382.7 g/mol
Molecular Formula C25H50O2
Exact Mass 382.381081 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID IpL7DPhgnaP
Name Heneicosanoic acid, 3,20,20-trimethyl-, methyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 382.381080848 u
Formula C25H50O2
InChI InChI=1S/C25H50O2/c1-23(22-24(26)27-5)20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-21-25(2,3)4/h23H,6-22H2,1-5H3
InChIKey OUIZSTMJYPOTOW-UHFFFAOYSA-N
Molecular Weight 382.673 g/mol
SMILES C(CC(CC(OC)=O)C)CCCCCCCCCCCCCCC(C)(C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.930634