| SpectraBase Spectrum ID |
4GX35yVSRa |
| Name |
Sebacic acid, butyl 3-heptyl 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/c1-4-7-15-19(6-3)25-21(23)17-14-12-10-9-11-13-16-20(22)24-18-8-5-2/h19H,4-18H2,1-3H3 |
| InChIKey |
CWTBOFJXSCDRCE-UHFFFAOYSA-N |
| Molecular Weight |
356.547 g/mol |
| SMILES |
C(CCCCCCCCC(OCCCC)=O)(OC(CCCC)CC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.944947 |
