| SpectraBase Compound ID | JcoRtoLspvM |
|---|---|
| InChI | InChI=1S/C18H25ClO4/c1-2-3-7-14-22-17(20)8-5-4-6-9-18(21)23-16-12-10-15(19)11-13-16/h10-13H,2-9,14H2,1H3 |
| InChIKey | XBTYGJATHUVIGD-UHFFFAOYSA-N |
| Mol Weight | 340.85 g/mol |
| Molecular Formula | C18H25ClO4 |
| Exact Mass | 340.144137 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 79VHeVaNQCw |
|---|---|
| Name | Pimelic acid, 4-chlorophenyl pentyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 340.144136981 u |
| Formula | C18H25ClO4 |
| InChI | InChI=1S/C18H25ClO4/c1-2-3-7-14-22-17(20)8-5-4-6-9-18(21)23-16-12-10-15(19)11-13-16/h10-13H,2-9,14H2,1H3 |
| InChIKey | XBTYGJATHUVIGD-UHFFFAOYSA-N |
| Molecular Weight | 340.847 g/mol |
| SMILES | C(OC1=CC=C(C=C1)Cl)(=O)CCCCCC(OCCCCC)=O |