| SpectraBase Spectrum ID |
IbVLfDmfxQp |
| Name |
Valerenyl hexanoate |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
318.255880333 u |
| Formula |
C21H34O2 |
| InChI |
InChI=1S/C21H34O2/c1-6-7-8-9-19(22)23-17(4)14-18-11-10-16(3)21(5)13-12-15(2)20(18)21/h14,16,18H,6-13H2,1-5H3/b17-14+/t16-,18+,21-/m1/s1 |
| InChIKey |
YBGJZZLOBCMGPU-HXWBBDDHSA-N |
| Molecular Weight |
318.501 g/mol |
| SMILES |
C1=2[C@](CCC2C)([C@](C)(CC[C@]1(\C=C/(OC(=O)CCCCC)C)[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.921318 |
