| SpectraBase Compound ID | A85otap2jA4 |
|---|---|
| InChI | InChI=1S/C17H25ClO3/c1-13(2)7-5-4-6-10-20-17(19)12-21-16-9-8-15(18)11-14(16)3/h8-9,11,13H,4-7,10,12H2,1-3H3 |
| InChIKey | PDIYKJRLQHHRAG-UHFFFAOYSA-N |
| Mol Weight | 312.84 g/mol |
| Molecular Formula | C17H25ClO3 |
| Exact Mass | 312.149222 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5fv3wrDm09U |
|---|---|
| Name | Mcpa, isooctyl ester (tech.) |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 312.149222362 u |
| Formula | C17H25ClO3 |
| InChI | InChI=1S/C17H25ClO3/c1-13(2)7-5-4-6-10-20-17(19)12-21-16-9-8-15(18)11-14(16)3/h8-9,11,13H,4-7,10,12H2,1-3H3 |
| InChIKey | PDIYKJRLQHHRAG-UHFFFAOYSA-N |
| Molecular Weight | 312.837 g/mol |
| SMILES | C1=C(C(=CC=C1Cl)OCC(OCCCCCC(C)C)=O)C |