| SpectraBase Spectrum ID |
AjbwId35cIH |
| Name |
Benzenehexanoic acid, .beta.-oxo-.gamma.-propyl-, methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
262.156894565 u |
| Formula |
C16H22O3 |
| InChI |
InChI=1S/C16H22O3/c1-3-7-14(15(17)12-16(18)19-2)11-10-13-8-5-4-6-9-13/h4-6,8-9,14H,3,7,10-12H2,1-2H3 |
| InChIKey |
VLWGHJHATYHKLK-UHFFFAOYSA-N |
| Molecular Weight |
262.349 g/mol |
| SMILES |
C(C(=O)C(CCC1=CC=CC=C1)CCC)C(=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.876388 |
