| SpectraBase Compound ID | DFjtEFvcsy7 |
|---|---|
| InChI | InChI=1S/C33H40O4/c1-33(2,31(34)36-29(27-19-11-5-12-20-27)23-25-15-7-3-8-16-25)32(35)37-30(28-21-13-6-14-22-28)24-26-17-9-4-10-18-26/h5-7,9,11-15,17,19-22,25-26,29-30H,3-4,8,10,16,18,23-24H2,1-2H3 |
| InChIKey | CBHUXZAKRXLXKL-UHFFFAOYSA-N |
| Mol Weight | 500.7 g/mol |
| Molecular Formula | C33H40O4 |
| Exact Mass | 500.29266 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | KzOTtOAY8Bw |
|---|---|
| Name | Dimethylmalonic acid, di(1-phenyl-2-(cyclohex-2-enyl)ethyl) ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 500.292659764 u |
| Formula | C33H40O4 |
| InChI | InChI=1S/C33H40O4/c1-33(2,31(34)36-29(27-19-11-5-12-20-27)23-25-15-7-3-8-16-25)32(35)37-30(28-21-13-6-14-22-28)24-26-17-9-4-10-18-26/h5-7,9,11-15,17,19-22,25-26,29-30H,3-4,8,10,16,18,23-24H2,1-2H3 |
| InChIKey | CBHUXZAKRXLXKL-UHFFFAOYSA-N |
| Molecular Weight | 500.679 g/mol |
| SMILES | C1=CC=C(C=C1)C(OC(=O)C(C)(C)C(OC(C1=CC=CC=C1)CC1CCCC=C1)=O)CC1C=CCCC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.866107 |