| SpectraBase Compound ID | 7OkB3njdoy4 |
|---|---|
| InChI | InChI=1S/C31H48O4/c1-2-3-4-9-18-25-34-30(32)23-16-7-5-6-8-17-24-31(33)35-29(28-21-14-11-15-22-28)26-27-19-12-10-13-20-27/h11-12,14-15,19,21-22,27,29H,2-10,13,16-18,20,23-26H2,1H3 |
| InChIKey | MILKMTREHOOLNX-UHFFFAOYSA-N |
| Mol Weight | 484.7 g/mol |
| Molecular Formula | C31H48O4 |
| Exact Mass | 484.35526 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5jLtDf7LLsB |
|---|---|
| Name | Sebacic acid, (2-(cyclohexenyl-3)-1-phenyl)ethyl heptyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 484.355260022 u |
| Formula | C31H48O4 |
| InChI | InChI=1S/C31H48O4/c1-2-3-4-9-18-25-34-30(32)23-16-7-5-6-8-17-24-31(33)35-29(28-21-14-11-15-22-28)26-27-19-12-10-13-20-27/h11-12,14-15,19,21-22,27,29H,2-10,13,16-18,20,23-26H2,1H3 |
| InChIKey | MILKMTREHOOLNX-UHFFFAOYSA-N |
| Molecular Weight | 484.721 g/mol |
| SMILES | C(CCCCCCCC(OC(C1=CC=CC=C1)CC1C=CCCC1)=O)C(OCCCCCCC)=O |