| SpectraBase Compound ID | KIC0HPuvsVU |
|---|---|
| InChI | InChI=1S/C22H34O4/c1-3-4-11-17-25-21(23)15-9-7-5-6-8-10-16-22(24)26-20-14-12-13-19(2)18-20/h12-14,18H,3-11,15-17H2,1-2H3 |
| InChIKey | UZJPQSCCGLMFMY-UHFFFAOYSA-N |
| Mol Weight | 362.5 g/mol |
| Molecular Formula | C22H34O4 |
| Exact Mass | 362.24571 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IKQVng93vRu |
|---|---|
| Name | Sebacic acid, 3-methylphenyl pentyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 362.245709571 u |
| Formula | C22H34O4 |
| InChI | InChI=1S/C22H34O4/c1-3-4-11-17-25-21(23)15-9-7-5-6-8-10-16-22(24)26-20-14-12-13-19(2)18-20/h12-14,18H,3-11,15-17H2,1-2H3 |
| InChIKey | UZJPQSCCGLMFMY-UHFFFAOYSA-N |
| Molecular Weight | 362.510 g/mol |
| SMILES | C(CCCCCC(OC1=CC(C)=CC=C1)=O)CCC(OCCCCC)=O |