| SpectraBase Compound ID | DAPjRJAtdqa |
|---|---|
| InChI | InChI=1S/C18H22O4/c1-4-6-7-8-11-14(5-2)22-18(20)16-13-10-9-12-15(16)17(19)21-3/h9-10,12-14H,4-6,11H2,1-3H3 |
| InChIKey | FCJPERNSBJVTLZ-UHFFFAOYSA-N |
| Mol Weight | 302.37 g/mol |
| Molecular Formula | C18H22O4 |
| Exact Mass | 302.151809 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | LpLiOQnR4IJ |
|---|---|
| Name | Phthalic acid, methyl non-5-yn-3-yl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 302.151809184 u |
| Formula | C18H22O4 |
| InChI | InChI=1S/C18H22O4/c1-4-6-7-8-11-14(5-2)22-18(20)16-13-10-9-12-15(16)17(19)21-3/h9-10,12-14H,4-6,11H2,1-3H3 |
| InChIKey | FCJPERNSBJVTLZ-UHFFFAOYSA-N |
| SMILES | C1=C(C(=CC=C1)C(OC)=O)C(OC(CC)CC#CCCC)=O |