| SpectraBase Spectrum ID |
9E1ubcqbtKO |
| Name |
Malonic acid, 2-heptyl undecyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
356.292659764 u |
| Formula |
C21H40O4 |
| InChI |
InChI=1S/C21H40O4/c1-4-6-8-9-10-11-12-13-15-17-24-20(22)18-21(23)25-19(3)16-14-7-5-2/h19H,4-18H2,1-3H3 |
| InChIKey |
UWQPMJPBLWNOII-UHFFFAOYSA-N |
| Molecular Weight |
356.547 g/mol |
| SMILES |
C(OC(C)CCCCC)(CC(OCCCCCCCCCCC)=O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.906076 |
