| SpectraBase Compound ID | 7rU0l9v1r2A |
|---|---|
| InChI | InChI=1S/C21H32O4/c1-5-6-7-8-9-10-14-24-20(22)18-12-11-13-19(15-18)21(23)25-17(4)16(2)3/h11-13,15-17H,5-10,14H2,1-4H3 |
| InChIKey | GOKFLZBEKSEWPC-UHFFFAOYSA-N |
| Mol Weight | 348.5 g/mol |
| Molecular Formula | C21H32O4 |
| Exact Mass | 348.23006 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2CkPq4fDQBU |
|---|---|
| Name | Isophthalic acid, 3-methylbut-2-yl octyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 348.230059506 u |
| Formula | C21H32O4 |
| InChI | InChI=1S/C21H32O4/c1-5-6-7-8-9-10-14-24-20(22)18-12-11-13-19(15-18)21(23)25-17(4)16(2)3/h11-13,15-17H,5-10,14H2,1-4H3 |
| InChIKey | GOKFLZBEKSEWPC-UHFFFAOYSA-N |
| Molecular Weight | 348.483 g/mol |
| SMILES | C(OC(C1=CC(C(OCCCCCCCC)=O)=CC=C1)=O)(C(C)C)C |