| SpectraBase Compound ID | 1QYKhr6Amic |
|---|---|
| InChI | InChI=1S/C19H28O4/c1-5-8-15(4)23-19(21)17-11-6-10-16(13-17)18(20)22-12-7-9-14(2)3/h6,10-11,13-15H,5,7-9,12H2,1-4H3 |
| InChIKey | LLCXKZVZTSLIJQ-UHFFFAOYSA-N |
| Mol Weight | 320.43 g/mol |
| Molecular Formula | C19H28O4 |
| Exact Mass | 320.198759 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6NA61pKX0jI |
|---|---|
| Name | Isophthalic acid, isohexyl 2-pentyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 320.198759378 u |
| Formula | C19H28O4 |
| InChI | InChI=1S/C19H28O4/c1-5-8-15(4)23-19(21)17-11-6-10-16(13-17)18(20)22-12-7-9-14(2)3/h6,10-11,13-15H,5,7-9,12H2,1-4H3 |
| InChIKey | LLCXKZVZTSLIJQ-UHFFFAOYSA-N |
| Molecular Weight | 320.429 g/mol |
| SMILES | C(C(OC(C1=CC(=CC=C1)C(OCCCC(C)C)=O)=O)C)CC |