| SpectraBase Compound ID | LiXmVsw7cHT |
|---|---|
| InChI | InChI=1S/C16H21ClO4/c1-12(2)10-20-15(18)7-4-8-16(19)21-11-13-5-3-6-14(17)9-13/h3,5-6,9,12H,4,7-8,10-11H2,1-2H3 |
| InChIKey | DXOMRNCFAQTQHD-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 | F1Nj5U7OAk7 |
|---|---|
| Name | Glutaric acid, 3-chlorobenzyl isobutyl 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/c1-12(2)10-20-15(18)7-4-8-16(19)21-11-13-5-3-6-14(17)9-13/h3,5-6,9,12H,4,7-8,10-11H2,1-2H3 |
| InChIKey | DXOMRNCFAQTQHD-UHFFFAOYSA-N |
| Molecular Weight | 312.793 g/mol |
| SMILES | C(OCC1=CC=CC(=C1)Cl)(=O)CCCC(OCC(C)C)=O |