| SpectraBase Compound ID | 2fX4SIfanXl |
|---|---|
| InChI | InChI=1S/C38H68O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31-38(39)40-33-32-37(6)30-24-29-36(5)28-23-27-35(4)26-22-25-34(2)3/h8-9,11-12,14-15,32,34-36H,7,10,13,16-31,33H2,1-6H3/b9-8-,12-11-,15-14-,37-32+ |
| InChIKey | QWDPHFMXASHCRF-SRXXJVIGSA-N |
| Mol Weight | 557.0 g/mol |
| Molecular Formula | C38H68O2 |
| Exact Mass | 556.521931 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | CYdMDHzez4j |
|---|---|
| Name | Phytyl linolenate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 556.521931428 u |
| Formula | C38H68O2 |
| InChI | InChI=1S/C38H68O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31-38(39)40-33-32-37(6)30-24-29-36(5)28-23-27-35(4)26-22-25-34(2)3/h8-9,11-12,14-15,32,34-36H,7,10,13,16-31,33H2,1-6H3/b9-8-,12-11-,15-14-,37-32+ |
| InChIKey | QWDPHFMXASHCRF-SRXXJVIGSA-N |
| Molecular Weight | 556.960 g/mol |
| SMILES | C(CCCCCCC\C=C/C\C=C/C\C=C/CC)(=O)OC\C=C\(CCCC(CCCC(CCCC(C)C)C)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.849169 |