| SpectraBase Compound ID | 3Yq8k7Sj4M0 |
|---|---|
| InChI | InChI=1S/C24H46O4/c1-4-6-7-8-13-16-20-27-23(25)17-14-11-9-10-12-15-18-24(26)28-21-19-22(3)5-2/h22H,4-21H2,1-3H3 |
| InChIKey | NXBVDTVSXCRGSM-UHFFFAOYSA-N |
| Mol Weight | 398.6 g/mol |
| Molecular Formula | C24H46O4 |
| Exact Mass | 398.33961 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3JzWagnGcOR |
|---|---|
| Name | Sebacic acid, 3-methylpentyl octyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 398.339609957 u |
| Formula | C24H46O4 |
| InChI | InChI=1S/C24H46O4/c1-4-6-7-8-13-16-20-27-23(25)17-14-11-9-10-12-15-18-24(26)28-21-19-22(3)5-2/h22H,4-21H2,1-3H3 |
| InChIKey | NXBVDTVSXCRGSM-UHFFFAOYSA-N |
| Molecular Weight | 398.628 g/mol |
| SMILES | C(CCCCCCCCC(OCCCCCCCC)=O)(OCCC(CC)C)=O |