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R-(+)-hexadecyl-3-isopropyl-6-oxoheptanoate

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

R-(+)-hexadecyl-3-isopropyl-6-oxoheptanoate
SpectraBase Compound ID HDayst584cJ
InChI InChI=1S/C26H50O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29-26(28)22-25(23(2)3)20-19-24(4)27/h23,25H,5-22H2,1-4H3/t25-/m1/s1
InChIKey XJXUPNSBMWNRAF-RUZDIDTESA-N
Mol Weight 410.7 g/mol
Molecular Formula C26H50O3
Exact Mass 410.375995 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID CnRARn42tIX
Name R-(+)-hexadecyl-3-isopropyl-6-oxoheptanoate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 410.375995467 u
Formula C26H50O3
InChI InChI=1S/C26H50O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29-26(28)22-25(23(2)3)20-19-24(4)27/h23,25H,5-22H2,1-4H3/t25-/m1/s1
InChIKey XJXUPNSBMWNRAF-RUZDIDTESA-N
Molecular Weight 410.683 g/mol
SMILES CC(CC[C@](CC(OCCCCCCCCCCCCCCCC)=O)(C(C)C)[H])=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.909867