| SpectraBase Spectrum ID |
DugWfuwP8sC |
| Name |
Benzoic acid, 2-methoxy-4-(methylthio)-, 5-methyl-2-(1-methylethyl)cyclohexyl ester, [1R-(1.alpha.,2.beta.,5.alpha.)]- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
336.175915933 u |
| Formula |
C19H28O3S |
| InChI |
InChI=1S/C19H28O3S/c1-12(2)15-8-6-13(3)10-18(15)22-19(20)16-9-7-14(23-5)11-17(16)21-4/h7,9,11-13,15,18H,6,8,10H2,1-5H3/t13-,15+,18+/m0/s1 |
| InChIKey |
XOMWRQVFTSTFCM-JCKWVBRZSA-N |
| Molecular Weight |
336.490 g/mol |
| SMILES |
C=1(C(O[C@]2([C@](CC[C@@](C2)(C)[H])(C(C)C)[H])[H])=O)C(=CC(=CC1)SC)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.91144 |
![Benzoic acid, 2-methoxy-4-(methylthio)-, 5-methyl-2-(1-methylethyl)cyclohexyl ester, [1R-(1.alpha.,2.beta.,5.alpha.)]-](/api/spectrum/DugWfuwP8sC/structure.png?h=300&w=458 "Benzoic acid, 2-methoxy-4-(methylthio)-, 5-methyl-2-(1-methylethyl)cyclohexyl ester, [1R-(1.alpha.,2.beta.,5.alpha.)]-")
