| SpectraBase Spectrum ID |
J30DgmSPqmX |
| Name |
Hexanoic acid, 6-ethyl-3-octyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
256.240230268 u |
| Formula |
C16H32O2 |
| InChI |
InChI=1S/C16H32O2/c1-5-9-10-11-16(17)18-15(8-4)13-12-14(6-2)7-3/h14-15H,5-13H2,1-4H3 |
| InChIKey |
PITWPEZXOWWWMR-UHFFFAOYSA-N |
| Molecular Weight |
256.430 g/mol |
| SMILES |
CCC(CC)CCC(CC)OC(=O)CCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.919733 |
