| SpectraBase Compound ID | 1yeNaLMj2dp |
|---|---|
| InChI | InChI=1S/C28H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27(29)30-23-26-24-31-28(32-26)25-20-17-16-18-21-25/h3-4,6-7,9-10,16-18,20-21,26,28H,2,5,8,11-15,19,22-24H2,1H3/b4-3+,7-6+,10-9+ |
| InChIKey | BOYWFEHAUNZTHN-IUQGRGSQSA-N |
| Mol Weight | 440.6 g/mol |
| Molecular Formula | C28H40O4 |
| Exact Mass | 440.29266 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3ZrjbVVUB2D |
|---|---|
| Name | 9,12,15-Octadecatrienoic acid, (2-phenyl-1,3-dioxolan-4-yl)methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 440.292659764 u |
| Formula | C28H40O4 |
| InChI | InChI=1S/C28H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27(29)30-23-26-24-31-28(32-26)25-20-17-16-18-21-25/h3-4,6-7,9-10,16-18,20-21,26,28H,2,5,8,11-15,19,22-24H2,1H3/b4-3+,7-6+,10-9+ |
| InChIKey | BOYWFEHAUNZTHN-IUQGRGSQSA-N |
| Molecular Weight | 440.624 g/mol |
| SMILES | C1(OC(COC(=O)CCCCCCC\C=C\C\C=C\C\C=C\CC)CO1)C=1C=CC=CC1 |