| SpectraBase Compound ID | FxXtlvlDtK2 |
|---|---|
| InChI | InChI=1S/C16H21ClO4/c1-4-5-6-11-20-14(18)16(2,3)15(19)21-13-9-7-12(17)8-10-13/h7-10H,4-6,11H2,1-3H3 |
| InChIKey | IEXKTFQLGHCIEU-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 | DbNArEws3DJ |
|---|---|
| Name | Dimethylmalonic acid, 4-chlorophenyl pentyl 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/c1-4-5-6-11-20-14(18)16(2,3)15(19)21-13-9-7-12(17)8-10-13/h7-10H,4-6,11H2,1-3H3 |
| InChIKey | IEXKTFQLGHCIEU-UHFFFAOYSA-N |
| Molecular Weight | 312.793 g/mol |
| SMILES | C1=C(C=CC(=C1)OC(=O)C(C)(C)C(OCCCCC)=O)Cl |