| SpectraBase Spectrum ID |
9mgzjd0U6cN |
| Name |
Hexanoic acid, 3,5,5-trimethyl-, tridec-2-yl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
340.334130655 u |
| Formula |
C22H44O2 |
| InChI |
InChI=1S/C22H44O2/c1-7-8-9-10-11-12-13-14-15-16-20(3)24-21(23)17-19(2)18-22(4,5)6/h19-20H,7-18H2,1-6H3 |
| InChIKey |
NPOOIXIPKJMPFC-UHFFFAOYSA-N |
| Molecular Weight |
340.592 g/mol |
| SMILES |
C(CC(OC(CCCCCCCCCCC)C)=O)(CC(C)(C)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.969225 |
