| SpectraBase Compound ID | 5ZJ0T5DWorQ |
|---|---|
| InChI | InChI=1S/C20H29ClO4/c1-3-4-5-9-14-24-19(22)10-7-6-8-11-20(23)25-17-12-13-18(21)16(2)15-17/h12-13,15H,3-11,14H2,1-2H3 |
| InChIKey | JTWJDPPCJGCPJA-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 | IqZYD1lTsJJ |
|---|---|
| Name | Pimelic acid, 4-chloro-3-methylphenyl hexyl 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/c1-3-4-5-9-14-24-19(22)10-7-6-8-11-20(23)25-17-12-13-18(21)16(2)15-17/h12-13,15H,3-11,14H2,1-2H3 |
| InChIKey | JTWJDPPCJGCPJA-UHFFFAOYSA-N |
| Molecular Weight | 368.901 g/mol |
| SMILES | C(OC1=CC=C(C(=C1)C)Cl)(=O)CCCCCC(OCCCCCC)=O |