| SpectraBase Compound ID | D354sXgMmkg |
|---|---|
| InChI | InChI=1S/C28H42O4/c1-23(2)22-31-27(29)19-13-5-3-4-6-14-20-28(30)32-26(25-17-11-8-12-18-25)21-24-15-9-7-10-16-24/h8-9,11-12,15,17-18,23-24,26H,3-7,10,13-14,16,19-22H2,1-2H3 |
| InChIKey | UWCLDSINFMYUNH-UHFFFAOYSA-N |
| Mol Weight | 442.6 g/mol |
| Molecular Formula | C28H42O4 |
| Exact Mass | 442.30831 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 72Oydx5uG6R |
|---|---|
| Name | Sebacic acid, (2-(cyclohexenyl-3)-1-phenyl)ethyl isobutyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 442.308309828 u |
| Formula | C28H42O4 |
| InChI | InChI=1S/C28H42O4/c1-23(2)22-31-27(29)19-13-5-3-4-6-14-20-28(30)32-26(25-17-11-8-12-18-25)21-24-15-9-7-10-16-24/h8-9,11-12,15,17-18,23-24,26H,3-7,10,13-14,16,19-22H2,1-2H3 |
| InChIKey | UWCLDSINFMYUNH-UHFFFAOYSA-N |
| Molecular Weight | 442.640 g/mol |
| SMILES | C(CCCCCCCC(OC(C1=CC=CC=C1)CC1C=CCCC1)=O)C(OCC(C)C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.903393 |