| SpectraBase Compound ID | 8p6etQXkYwg |
|---|---|
| InChI | InChI=1S/C19H28O5/c1-2-3-4-5-9-13-23-18(20)15-22-16-19(21)24-14-12-17-10-7-6-8-11-17/h6-8,10-11H,2-5,9,12-16H2,1H3 |
| InChIKey | IEJMSTJEWVWWNZ-UHFFFAOYSA-N |
| Mol Weight | 336.43 g/mol |
| Molecular Formula | C19H28O5 |
| Exact Mass | 336.193674 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3j5A3Ncv3L4 |
|---|---|
| Name | Diglycolic acid, heptyl phenethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 336.193673997 u |
| Formula | C19H28O5 |
| InChI | InChI=1S/C19H28O5/c1-2-3-4-5-9-13-23-18(20)15-22-16-19(21)24-14-12-17-10-7-6-8-11-17/h6-8,10-11H,2-5,9,12-16H2,1H3 |
| InChIKey | IEJMSTJEWVWWNZ-UHFFFAOYSA-N |
| Molecular Weight | 336.428 g/mol |
| SMILES | C(COCC(=O)OCCCCCCC)(=O)OCCC1=CC=CC=C1 |