| SpectraBase Spectrum ID |
LJkdV3mGpej |
| Name |
1,3-Pentanediol, 2,4-dimethyl-, 1-benzoate, [R-(R*,S*)]- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
236.141244501 u |
| Formula |
C14H20O3 |
| InChI |
InChI=1S/C14H20O3/c1-10(2)13(15)11(3)9-17-14(16)12-7-5-4-6-8-12/h4-8,10-11,13,15H,9H2,1-3H3/t11-,13+/m0/s1 |
| InChIKey |
MWZXDZRPELFKKU-WCQYABFASA-N |
| Molecular Weight |
236.311 g/mol |
| SMILES |
C(OC[C@@]([C@@](C(C)C)(O)[H])(C)[H])(=O)C=1C=CC=CC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.927026 |
![1,3-Pentanediol, 2,4-dimethyl-, 1-benzoate, [R-(R*,S*)]-](/api/spectrum/LJkdV3mGpej/structure.png?h=300&w=458 "1,3-Pentanediol, 2,4-dimethyl-, 1-benzoate, [R-(R*,S*)]-")
