| SpectraBase Compound ID | XNBea3wn8k |
|---|---|
| InChI | InChI=1S/C12H22O4/c1-4-5-6-7-10(8-11(13)15-2)9-12(14)16-3/h10H,4-9H2,1-3H3 |
| InChIKey | MGKNBUGYUUYYFA-UHFFFAOYSA-N |
| Mol Weight | 230.3 g/mol |
| Molecular Formula | C12H22O4 |
| Exact Mass | 230.151809 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BZZy2SsNGME |
|---|---|
| Name | 3-Pentylpentanedioic acid, dimethyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 230.151809184 u |
| Formula | C12H22O4 |
| InChI | InChI=1S/C12H22O4/c1-4-5-6-7-10(8-11(13)15-2)9-12(14)16-3/h10H,4-9H2,1-3H3 |
| InChIKey | MGKNBUGYUUYYFA-UHFFFAOYSA-N |
| Molecular Weight | 230.304 g/mol |
| SMILES | C(=O)(CC(CCCCC)CC(=O)OC)OC |