| SpectraBase Compound ID | 1pwMQqg9a0u |
|---|---|
| InChI | InChI=1S/C16H32O2/c1-5-9-10-11-16(17)18-15(8-4)13-12-14(6-2)7-3/h14-15H,5-13H2,1-4H3 |
| InChIKey | PITWPEZXOWWWMR-UHFFFAOYSA-N |
| Mol Weight | 256.4 g/mol |
| Molecular Formula | C16H32O2 |
| Exact Mass | 256.24023 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | K6X70Zw4tXq |
|---|---|
| Name | Hexanoic acid, 6-ethyl-3-octyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 256.240230268 u |
| Formula | C16H32O2 |
| InChI | InChI=1S/C16H32O2/c1-5-9-10-11-16(17)18-15(8-4)13-12-14(6-2)7-3/h14-15H,5-13H2,1-4H3 |
| InChIKey | PITWPEZXOWWWMR-UHFFFAOYSA-N |
| Molecular Weight | 256.430 g/mol |
| SMILES | CCC(CC)CCC(CC)OC(=O)CCCCC |