| SpectraBase Compound ID | 2UXWD3nsHzS |
|---|---|
| InChI | InChI=1S/C25H36O4/c1-4-5-6-13-18-28-23(26)25(2,3)24(27)29-22(21-16-11-8-12-17-21)19-20-14-9-7-10-15-20/h8-9,11-12,14,16-17,20,22H,4-7,10,13,15,18-19H2,1-3H3 |
| InChIKey | NBSIYRZZJFENLN-UHFFFAOYSA-N |
| Mol Weight | 400.6 g/mol |
| Molecular Formula | C25H36O4 |
| Exact Mass | 400.26136 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7xGy4BTFxuB |
|---|---|
| Name | Dimethylmalonic acid, hexyl 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 | 400.261359635 u |
| Formula | C25H36O4 |
| InChI | InChI=1S/C25H36O4/c1-4-5-6-13-18-28-23(26)25(2,3)24(27)29-22(21-16-11-8-12-17-21)19-20-14-9-7-10-15-20/h8-9,11-12,14,16-17,20,22H,4-7,10,13,15,18-19H2,1-3H3 |
| InChIKey | NBSIYRZZJFENLN-UHFFFAOYSA-N |
| Molecular Weight | 400.559 g/mol |
| SMILES | C1=CC=C(C=C1)C(OC(=O)C(C)(C)C(OCCCCCC)=O)CC1C=CCCC1 |