| SpectraBase Compound ID | bJb6QWQ61u |
|---|---|
| InChI | InChI=1S/C27H40O4/c1-2-21-30-26(28)19-13-5-3-4-6-14-20-27(29)31-25(24-17-11-8-12-18-24)22-23-15-9-7-10-16-23/h8-9,11-12,15,17-18,23,25H,2-7,10,13-14,16,19-22H2,1H3 |
| InChIKey | MLLOCFYRPOTUEX-UHFFFAOYSA-N |
| Mol Weight | 428.6 g/mol |
| Molecular Formula | C27H40O4 |
| Exact Mass | 428.29266 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | Ejp78ApZxIY |
|---|---|
| Name | Sebacic acid, (2-(cyclohexenyl-3)-1-phenyl)ethyl propyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 428.292659764 u |
| Formula | C27H40O4 |
| InChI | InChI=1S/C27H40O4/c1-2-21-30-26(28)19-13-5-3-4-6-14-20-27(29)31-25(24-17-11-8-12-18-24)22-23-15-9-7-10-16-23/h8-9,11-12,15,17-18,23,25H,2-7,10,13-14,16,19-22H2,1H3 |
| InChIKey | MLLOCFYRPOTUEX-UHFFFAOYSA-N |
| Molecular Weight | 428.613 g/mol |
| SMILES | C(CCCCCCCC(OC(C1=CC=CC=C1)CC1C=CCCC1)=O)C(OCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.934405 |