| SpectraBase Compound ID | 6bHBYYJZpFJ |
|---|---|
| InChI | InChI=1S/C18H26O5/c1-3-4-5-6-9-12-22-17(19)13-21-14-18(20)23-16-11-8-7-10-15(16)2/h7-8,10-11H,3-6,9,12-14H2,1-2H3 |
| InChIKey | RBJBOZOWIMATOB-UHFFFAOYSA-N |
| Mol Weight | 322.4 g/mol |
| Molecular Formula | C18H26O5 |
| Exact Mass | 322.178024 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | H8goOFwzngS |
|---|---|
| Name | Diglycolic acid, heptyl 2-methylphenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 322.178023932 u |
| Formula | C18H26O5 |
| InChI | InChI=1S/C18H26O5/c1-3-4-5-6-9-12-22-17(19)13-21-14-18(20)23-16-11-8-7-10-15(16)2/h7-8,10-11H,3-6,9,12-14H2,1-2H3 |
| InChIKey | RBJBOZOWIMATOB-UHFFFAOYSA-N |
| Molecular Weight | 322.401 g/mol |
| SMILES | C(COCC(=O)OCCCCCCC)(=O)OC1=C(C=CC=C1)C |