| SpectraBase Spectrum ID |
L95PLJqnmsP |
| Name |
2,4-Hexadiene-1,6-diol, 3-methyl-, 1-acetate, (E,E)- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
170.094294308 u |
| Formula |
C9H14O3 |
| InChI |
InChI=1S/C9H14O3/c1-8(4-3-6-10)5-7-12-9(2)11/h3-5,10H,6-7H2,1-2H3/b4-3+,8-5+ |
| InChIKey |
PEYZSOGWHHENHH-SALQQRKASA-N |
| Molecular Weight |
170.208 g/mol |
| SMILES |
C(=O)(OC\C=C\(\C=C\CO)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.885199 |
