| SpectraBase Compound ID | Hw1tPCM10vi |
|---|---|
| InChI | InChI=1S/C13H18O3/c1-13(2,3)9-16-11-7-5-10(6-8-11)12(14)15-4/h5-8H,9H2,1-4H3 |
| InChIKey | UOCIVMZNSMYJHR-UHFFFAOYSA-N |
| Mol Weight | 222.28 g/mol |
| Molecular Formula | C13H18O3 |
| Exact Mass | 222.125594 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6dyxGPb2X7k |
|---|---|
| Name | Benzoic acid, 4-(neopentyl)oxy-, methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 222.125594437 u |
| Formula | C13H18O3 |
| InChI | InChI=1S/C13H18O3/c1-13(2,3)9-16-11-7-5-10(6-8-11)12(14)15-4/h5-8H,9H2,1-4H3 |
| InChIKey | UOCIVMZNSMYJHR-UHFFFAOYSA-N |
| Molecular Weight | 222.284 g/mol |
| SMILES | C1=CC(=CC=C1C(OC)=O)OCC(C)(C)C |