| SpectraBase Compound ID | GcOLyyafhv2 |
|---|---|
| InChI | InChI=1S/C9H18O2/c1-4-5-6-8(2)7-9(10)11-3/h8H,4-7H2,1-3H3 |
| InChIKey | GZLDPMXJNRMXQC-UHFFFAOYSA-N |
| Mol Weight | 158.24 g/mol |
| Molecular Formula | C9H18O2 |
| Exact Mass | 158.13068 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4B4TlbxXccq |
|---|---|
| Name | Heptanoic acid, 3-methyl-, methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 158.130679818 u |
| Formula | C9H18O2 |
| InChI | InChI=1S/C9H18O2/c1-4-5-6-8(2)7-9(10)11-3/h8H,4-7H2,1-3H3 |
| InChIKey | GZLDPMXJNRMXQC-UHFFFAOYSA-N |
| Molecular Weight | 158.241 g/mol |
| SMILES | CCCCC(CC(OC)=O)C |