| SpectraBase Compound ID | 37lAhmnXi2h |
|---|---|
| InChI | InChI=1S/C16H22O4/c1-4-12(3)9-10-20-16(18)14-8-6-7-13(11-14)15(17)19-5-2/h6-8,11-12H,4-5,9-10H2,1-3H3 |
| InChIKey | FGSUDAUHMDTHKE-UHFFFAOYSA-N |
| Mol Weight | 278.35 g/mol |
| Molecular Formula | C16H22O4 |
| Exact Mass | 278.151809 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KbtH1p61EFt |
|---|---|
| Name | Isophthalic acid, ethyl 3-methylpentyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 278.151809184 u |
| Formula | C16H22O4 |
| InChI | InChI=1S/C16H22O4/c1-4-12(3)9-10-20-16(18)14-8-6-7-13(11-14)15(17)19-5-2/h6-8,11-12H,4-5,9-10H2,1-3H3 |
| InChIKey | FGSUDAUHMDTHKE-UHFFFAOYSA-N |
| Molecular Weight | 278.348 g/mol |
| SMILES | C1=C(C=CC=C1C(OCCC(CC)C)=O)C(=O)OCC |