| SpectraBase Spectrum ID |
2VPuVmQy2CQ |
| Name |
Hexanoic acid, 3,5,5-trimethyl-, heptyl 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/c1-6-7-8-9-10-11-18-15(17)12-14(2)13-16(3,4)5/h14H,6-13H2,1-5H3 |
| InChIKey |
CRMRELGFDICVHJ-UHFFFAOYSA-N |
| Molecular Weight |
256.430 g/mol |
| SMILES |
C(CC(OCCCCCCC)=O)(CC(C)(C)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.966183 |
