| SpectraBase Spectrum ID |
9LPDBotmp6o |
| Name |
Hexanoic acid, 3,5,5-trimethyl-, hept-2-yl 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/c1-7-8-9-10-14(3)18-15(17)11-13(2)12-16(4,5)6/h13-14H,7-12H2,1-6H3 |
| InChIKey |
JCMIYHNMLWJKNR-UHFFFAOYSA-N |
| Molecular Weight |
256.430 g/mol |
| SMILES |
C(CC(OC(CCCCC)C)=O)(CC(C)(C)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.964291 |
