| SpectraBase Compound ID | 97B1WR8Cz5h |
|---|---|
| InChI | InChI=1S/C18H26O4/c1-4-6-11-21-17(19)15-8-7-9-16(13-15)18(20)22-12-10-14(3)5-2/h7-9,13-14H,4-6,10-12H2,1-3H3 |
| InChIKey | QWWWPLWBVBPJPI-UHFFFAOYSA-N |
| Mol Weight | 306.4 g/mol |
| Molecular Formula | C18H26O4 |
| Exact Mass | 306.183109 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Ezf60AgqhX4 |
|---|---|
| Name | Isophthalic acid, butyl 3-methylpentyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 306.183109313 u |
| Formula | C18H26O4 |
| InChI | InChI=1S/C18H26O4/c1-4-6-11-21-17(19)15-8-7-9-16(13-15)18(20)22-12-10-14(3)5-2/h7-9,13-14H,4-6,10-12H2,1-3H3 |
| InChIKey | QWWWPLWBVBPJPI-UHFFFAOYSA-N |
| Molecular Weight | 306.402 g/mol |
| SMILES | C1=C(C=CC=C1C(OCCC(CC)C)=O)C(=O)OCCCC |