| SpectraBase Spectrum ID |
Akq0OROsvpY |
| Name |
4-Isobenzofurancarboxylic acid, 1,3,5,6,7,7A-hexahydro-1,5-dimethyl-3-oxo-, methyl ester, (1.alpha.,5.alpha.,7A.beta.)-(.+-.)- |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
224.104858991 u |
| Formula |
C12H16O4 |
| InChI |
InChI=1S/C12H16O4/c1-6-4-5-8-7(2)16-12(14)10(8)9(6)11(13)15-3/h6-8H,4-5H2,1-3H3/t6-,7+,8-/m1/s1 |
| InChIKey |
MRXCQCLBJRBGIX-GJMOJQLCSA-N |
| Molecular Weight |
224.256 g/mol |
| SMILES |
C=12C(O[C@]([C@]2(CC[C@](C1C(=O)OC)(C)[H])[H])(C)[H])=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.972504 |
