| SpectraBase Spectrum ID |
HHn85LO9mMv |
| Name |
1,3-Dimethyl 2-(2,4-dihexylcyclobut-2-en-1-yl)propanedioate (isomer 1) |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
352.261359635 u |
| Formula |
C21H36O4 |
| InChI |
InChI=1S/C21H36O4/c1-5-7-9-11-13-16-15-17(14-12-10-8-6-2)18(16)19(20(22)24-3)21(23)25-4/h15-16,18-19H,5-14H2,1-4H3 |
| InChIKey |
OVXUUZIQMIEIJR-UHFFFAOYSA-N |
| Molecular Weight |
352.515 g/mol |
| SMILES |
C=1C(C(C1CCCCCC)C(C(OC)=O)C(OC)=O)CCCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.817727 |
