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Squalene
SpectraBase Compound ID CWF2izynD3m
InChI InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+
InChIKey YYGNTYWPHWGJRM-AAJYLUCBSA-N
Mol Weight 410.7 g/mol
Molecular Formula C30H50
Exact Mass 410.391252 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID DCQjSq3RX7U
Name Squalene
Acquisition Mode SIMULTANEOUS
CAS Registry Number 111-02-4
ChEBI ID 15440
Comments Saturated squalene - 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 C30 H50
IUPAC Name (14E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
InChI InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+
InChIKey YYGNTYWPHWGJRM-AAJYLUCBSA-N
KEGG Compound ID C00751
KEGG Pathways PATH: ko00100 Biosynthesis of steroids PATH: ko00900 Terpenoid biosynthesis
PubChem Compound ID 5280370
SMILES CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C; CC(=CCCC(=CCCC(=CCC\C=C(/C)\CCC=C(C)CCC=C(C)C)C)C)C
Source File Reference bmse000484