| SpectraBase Compound ID | J4IT0AOY2AE |
|---|---|
| InChI | InChI=1S/C20H30O4/c1-5-8-18(6-2)24-20(22)17-12-10-16(11-13-17)19(21)23-14-7-9-15(3)4/h10-13,15,18H,5-9,14H2,1-4H3 |
| InChIKey | KRFYQTJUVXBRRN-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 | 50XXLGSuAm |
|---|---|
| Name | Terephthalic acid, 3-hexyl isohexyl 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/c1-5-8-18(6-2)24-20(22)17-12-10-16(11-13-17)19(21)23-14-7-9-15(3)4/h10-13,15,18H,5-9,14H2,1-4H3 |
| InChIKey | KRFYQTJUVXBRRN-UHFFFAOYSA-N |
| Molecular Weight | 334.456 g/mol |
| SMILES | C1=CC(=CC=C1C(OCCCC(C)C)=O)C(OC(CCC)CC)=O |