| SpectraBase Spectrum ID |
InJ0j03WDOO |
| Name |
1,6-Heptadiene-1,4,7-tricarboxylic acid, 4-acetyl-, triethyl ester, (E,E)- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
354.167853170 u |
| Formula |
C18H26O7 |
| InChI |
InChI=1S/C18H26O7/c1-5-23-15(20)10-8-12-18(14(4)19,17(22)25-7-3)13-9-11-16(21)24-6-2/h8-11H,5-7,12-13H2,1-4H3/b10-8+,11-9+ |
| InChIKey |
HAKVEVJASWAQOB-GFULKKFKSA-N |
| Molecular Weight |
354.399 g/mol |
| SMILES |
C(C(=O)OCC)(C(=O)C)(C\C=C\C(=O)OCC)C\C=C\C(=O)OCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.895932 |
