| SpectraBase Spectrum ID |
I3XDLPmm3EK |
| Name |
Benzoic acid, 3-(neopentyl)oxy-, methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| 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)9-16-11-7-5-6-10(8-11)12(14)15-4/h5-8H,9H2,1-4H3 |
| InChIKey |
DMMBVVKUHXTPGH-UHFFFAOYSA-N |
| Molecular Weight |
222.284 g/mol |
| SMILES |
C1=C(C=CC=C1C(OC)=O)OCC(C)(C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.927475 |
