| SpectraBase Spectrum ID |
28PbhCRPomW |
| Name |
(1S,3R)-Acetic acid 3-formyl-1,4-dimethyl-3-phenylpentyl 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/c1-12(2)16(11-17,10-13(3)19-14(4)18)15-8-6-5-7-9-15/h5-9,11-13H,10H2,1-4H3/t13-,16+/m0/s1 |
| InChIKey |
BOASYKBEVNEPCU-XJKSGUPXSA-N |
| Molecular Weight |
262.349 g/mol |
| SMILES |
[C@@](C[C@@](OC(=O)C)(C)[H])(C=1C=CC=CC1)(C=O)C(C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.945889 |
