| SpectraBase Compound ID | 4OnkYnqTmnb |
|---|---|
| InChI | InChI=1S/C20H21ClO4/c1-2-3-4-5-13-24-19(22)15-9-11-16(12-10-15)20(23)25-18-8-6-7-17(21)14-18/h6-12,14H,2-5,13H2,1H3 |
| InChIKey | XNUMCVXERNDEFJ-UHFFFAOYSA-N |
| Mol Weight | 360.84 g/mol |
| Molecular Formula | C20H21ClO4 |
| Exact Mass | 360.112837 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7SXISRg1Bhp |
|---|---|
| Name | Terephthalic acid, 3-chlorophenyl hexyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 360.112836852 u |
| Formula | C20H21ClO4 |
| InChI | InChI=1S/C20H21ClO4/c1-2-3-4-5-13-24-19(22)15-9-11-16(12-10-15)20(23)25-18-8-6-7-17(21)14-18/h6-12,14H,2-5,13H2,1H3 |
| InChIKey | XNUMCVXERNDEFJ-UHFFFAOYSA-N |
| Molecular Weight | 360.837 g/mol |
| SMILES | C1=CC(=CC=C1C(OCCCCCC)=O)C(OC1=CC=CC(=C1)Cl)=O |