| SpectraBase Spectrum ID |
4TMLMb14V7d |
| Name |
Sebacic acid, 3-heptyl propyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
342.277009700 u |
| Formula |
C20H38O4 |
| InChI |
InChI=1S/C20H38O4/c1-4-7-14-18(6-3)24-20(22)16-13-11-9-8-10-12-15-19(21)23-17-5-2/h18H,4-17H2,1-3H3 |
| InChIKey |
DLKNBXPSUVKVKD-UHFFFAOYSA-N |
| Molecular Weight |
342.520 g/mol |
| SMILES |
C(CCCCC(OC(CC)CCCC)=O)CCCC(OCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.968006 |
