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Octadecanoic acid

View entire compound with spectra: 14 NMR, 76 FTIR, 3 Raman, and 57 MS (GC)

Octadecanoic acid
SpectraBase Compound ID ITpqoQGWENW
InChI InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
InChIKey QIQXTHQIDYTFRH-UHFFFAOYSA-N
Mol Weight 284.5 g/mol
Molecular Formula C18H36O2
Exact Mass 284.27153 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID 9r0YTS0LTTx
Name Octadecanoic acid
Acquisition Mode SIMULTANEOUS
CAS Registry Number 57-11-4
ChEBI ID 28842
Comments Saturated Stearic Acid - Sigma-Aldrich Solvent CDCl3, temperature 298 K
Copyright Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved.
Data Source Madison Metabolomics Consortium
Formula C18H36O2
IUPAC Name octadecanoic acid; stearic acid
InChI InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
InChIKey QIQXTHQIDYTFRH-UHFFFAOYSA-N
KEGG Compound ID C01530
PubChem Compound ID 5281
SMILES CCCCCCCCCCCCCCCCCC(=O)O
Source File Reference bmse000485