| SpectraBase Spectrum ID |
7K6eQftd5DB |
| Name |
3-[(1S,2S)-2-(2-Hydroxyethyl)-1,3,3-trimethylcyclohexyl]pentane-1,4-diol |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
272.235144887 u |
| Formula |
C16H32O3 |
| InChI |
InChI=1S/C16H32O3/c1-12(19)13(6-10-17)16(4)9-5-8-15(2,3)14(16)7-11-18/h12-14,17-19H,5-11H2,1-4H3 |
| InChIKey |
KMWVOEGQTCXKDX-UHFFFAOYSA-N |
| SMILES |
C(CCO)(C(O)C)C1(CCCC(C1CCO)(C)C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.942698 |
![3-[(1S,2S)-2-(2-Hydroxyethyl)-1,3,3-trimethylcyclohexyl]pentane-1,4-diol](/api/spectrum/7K6eQftd5DB/structure.png?h=300&w=458 "3-[(1S,2S)-2-(2-Hydroxyethyl)-1,3,3-trimethylcyclohexyl]pentane-1,4-diol")
