| SpectraBase Spectrum ID |
9XoCWh992jT |
| Name |
Ethyl (E)-2-ethyl-5-acetoxy-3-hexenoate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
228.136159120 u |
| Formula |
C12H20O4 |
| InChI |
InChI=1S/C12H20O4/c1-5-11(12(14)15-6-2)8-7-9(3)16-10(4)13/h7-9,11H,5-6H2,1-4H3/b8-7+/t9-,11+/m1/s1 |
| InChIKey |
QTWXQPCCFMDHNE-KLCSSHHSSA-N |
| Molecular Weight |
228.288 g/mol |
| SMILES |
C[C@](\C=C\[C@@](C(OCC)=O)(CC)[H])(OC(=O)C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.817396 |
