| SpectraBase Compound ID | LqE4OVc1pkY |
|---|---|
| InChI | InChI=1S/C16H24O2/c1-4-5-6-7-10-14(3)18-16(17)15-11-8-9-13(2)12-15/h8-9,11-12,14H,4-7,10H2,1-3H3 |
| InChIKey | KJYAWESHSSLGTG-UHFFFAOYSA-N |
| Mol Weight | 248.37 g/mol |
| Molecular Formula | C16H24O2 |
| Exact Mass | 248.17763 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 458c6nHHD24 |
|---|---|
| Name | m-Toluic acid, 2-octyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 248.177630011 u |
| Formula | C16H24O2 |
| InChI | InChI=1S/C16H24O2/c1-4-5-6-7-10-14(3)18-16(17)15-11-8-9-13(2)12-15/h8-9,11-12,14H,4-7,10H2,1-3H3 |
| InChIKey | KJYAWESHSSLGTG-UHFFFAOYSA-N |
| Molecular Weight | 248.366 g/mol |
| SMILES | CC(OC(C1=CC=CC(=C1)C)=O)CCCCCC |