| SpectraBase Compound ID | AC2ienaExTP |
|---|---|
| InChI | InChI=1S/C20H29ClO4/c1-4-5-6-7-9-16(3)24-19(22)10-8-11-20(23)25-17-12-13-18(21)15(2)14-17/h12-14,16H,4-11H2,1-3H3 |
| InChIKey | NPBHZEOOYAKKLD-UHFFFAOYSA-N |
| Mol Weight | 368.9 g/mol |
| Molecular Formula | C20H29ClO4 |
| Exact Mass | 368.175437 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9tf4eD3XVY2 |
|---|---|
| Name | Glutaric acid, 4-chloro-3-methylphenyl 2-octyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 368.175437110 u |
| Formula | C20H29ClO4 |
| InChI | InChI=1S/C20H29ClO4/c1-4-5-6-7-9-16(3)24-19(22)10-8-11-20(23)25-17-12-13-18(21)15(2)14-17/h12-14,16H,4-11H2,1-3H3 |
| InChIKey | NPBHZEOOYAKKLD-UHFFFAOYSA-N |
| Molecular Weight | 368.901 g/mol |
| SMILES | C(CCC(OC1=CC(C)=C(C=C1)Cl)=O)C(OC(CCCCCC)C)=O |