| SpectraBase Compound ID | 1DJepskScAQ |
|---|---|
| InChI | InChI=1S/C16H21ClO4/c1-2-3-4-5-10-20-15(18)13-7-6-8-14(12-13)16(19)21-11-9-17/h6-8,12H,2-5,9-11H2,1H3 |
| InChIKey | LRJLJLVTWFOUPT-UHFFFAOYSA-N |
| Mol Weight | 312.79 g/mol |
| Molecular Formula | C16H21ClO4 |
| Exact Mass | 312.112837 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | K6x9ndplQaJ |
|---|---|
| Name | Isophthalic acid, 2-chloroethyl hexyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 312.112836852 u |
| Formula | C16H21ClO4 |
| InChI | InChI=1S/C16H21ClO4/c1-2-3-4-5-10-20-15(18)13-7-6-8-14(12-13)16(19)21-11-9-17/h6-8,12H,2-5,9-11H2,1H3 |
| InChIKey | LRJLJLVTWFOUPT-UHFFFAOYSA-N |
| Molecular Weight | 312.793 g/mol |
| SMILES | C(C1=CC(=CC=C1)C(OCCCl)=O)(OCCCCCC)=O |