| SpectraBase Compound ID | KXLe6MYOXrs |
|---|---|
| InChI | InChI=1S/C27H40O4/c1-4-5-6-7-8-15-20-30-25(28)27(2,3)26(29)31-24(23-18-13-10-14-19-23)21-22-16-11-9-12-17-22/h10-11,13-14,16,18-19,22,24H,4-9,12,15,17,20-21H2,1-3H3 |
| InChIKey | XFBAGDLWFUZFGA-UHFFFAOYSA-N |
| Mol Weight | 428.6 g/mol |
| Molecular Formula | C27H40O4 |
| Exact Mass | 428.29266 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | F80mCJ28YlM |
|---|---|
| Name | Dimethylmalonic acid, octyl 1-phenyl-2-(cyclohex-2-enyl)ethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 428.292659764 u |
| Formula | C27H40O4 |
| InChI | InChI=1S/C27H40O4/c1-4-5-6-7-8-15-20-30-25(28)27(2,3)26(29)31-24(23-18-13-10-14-19-23)21-22-16-11-9-12-17-22/h10-11,13-14,16,18-19,22,24H,4-9,12,15,17,20-21H2,1-3H3 |
| InChIKey | XFBAGDLWFUZFGA-UHFFFAOYSA-N |
| Molecular Weight | 428.613 g/mol |
| SMILES | C1=CC=C(C=C1)C(OC(=O)C(C)(C)C(OCCCCCCCC)=O)CC1C=CCCC1 |