| SpectraBase Spectrum ID |
EOm6KW9hNm |
| Name |
Cycloheptanepropanoic acid, 1,2-dihydroxy-2,7-dimethyl-, ethyl ester, (1.alpha.,2.alpha.,7.beta.)-(.+-.)- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
258.183109313 u |
| Formula |
C14H26O4 |
| InChI |
InChI=1S/C14H26O4/c1-4-18-12(15)8-10-14(17)11(2)7-5-6-9-13(14,3)16/h11,16-17H,4-10H2,1-3H3/t11-,13+,14-/m1/s1 |
| InChIKey |
VUZUKYYCNHADMU-KWCYVHTRSA-N |
| Molecular Weight |
258.358 g/mol |
| SMILES |
[C@@]1([C@](O)(C)CCCC[C@]1(C)[H])(CCC(=O)OCC)O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.938606 |
