| SpectraBase Compound ID | 88m587LD83O |
|---|---|
| InChI | InChI=1S/C20H30O4/c1-4-6-7-8-13-23-19(21)17-10-9-11-18(15-17)20(22)24-14-12-16(3)5-2/h9-11,15-16H,4-8,12-14H2,1-3H3 |
| InChIKey | MGRPLAUWRCIDPP-UHFFFAOYSA-N |
| Mol Weight | 334.46 g/mol |
| Molecular Formula | C20H30O4 |
| Exact Mass | 334.214409 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Gn1qL6HxKeE |
|---|---|
| Name | Isophthalic acid, hexyl 3-methylpentyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 334.214409442 u |
| Formula | C20H30O4 |
| InChI | InChI=1S/C20H30O4/c1-4-6-7-8-13-23-19(21)17-10-9-11-18(15-17)20(22)24-14-12-16(3)5-2/h9-11,15-16H,4-8,12-14H2,1-3H3 |
| InChIKey | MGRPLAUWRCIDPP-UHFFFAOYSA-N |
| Molecular Weight | 334.456 g/mol |
| SMILES | C1=C(C=CC=C1C(OCCC(CC)C)=O)C(=O)OCCCCCC |