| SpectraBase Compound ID | 3dreaCqSPjq |
|---|---|
| InChI | InChI=1S/C29H40O3/c1-9-32-28(31)27(24-16-12-22(13-17-24)20(4)5)25(18-26(30)29(6,7)8)23-14-10-21(11-15-23)19(2)3/h10-17,19-20,25,27H,9,18H2,1-8H3/t25-,27+/m1/s1 InChI=1S/C29H40O3/c1-9-32-28(31)27(24-16-12-22(13-17-24)20(4)5)25(18-26(30)29(6,7)8)23-14-10-21(11-15-23)19(2)3/h10-17,19-20,25,27H,9,18H2,1-8H3/t25-,27+/m0/s1 |
| InChIKey | CBSMPFQRKGQVGU-VPUSJEBWSA-N |
| Mol Weight | 436.6 g/mol |
| Molecular Formula | C29H40O3 |
| Exact Mass | 436.297745 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | 35IQInigmEZ |
|---|---|
| Name | Erythro-2,3-di(p-cumenyl)-6,6-dimethyl-5-oxoheptanoic acid, ethyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 436.297745145 u |
| Formula | C29H40O3 |
| InChI | InChI=1S/C29H40O3/c1-9-32-28(31)27(24-16-12-22(13-17-24)20(4)5)25(18-26(30)29(6,7)8)23-14-10-21(11-15-23)19(2)3/h10-17,19-20,25,27H,9,18H2,1-8H3/t25-,27+/m1/s1 |
| InChIKey | CBSMPFQRKGQVGU-VPUSJEBWSA-N |
| Molecular Weight | 436.636 g/mol |
| SMILES | C1(=CC=C(C=C1)C(C)C)[C@@](CC(=O)C(C)(C)C)([C@](C1=CC=C(C=C1)C(C)C)(C(=O)OCC)[H])[H] |
| Spectrum/Structure Validation Score (Raman) | 0.958189 |