| SpectraBase Spectrum ID |
755EnZL4Hls |
| Name |
(1S,3ar,4S,5S,7ar)-1-Ethyl-3-keto-5-methyl-3A,4,5,7A-tetrahydro-1H-isobenzofuran-4-carboxylic acid |
| 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/c1-3-8-7-5-4-6(2)9(11(13)14)10(7)12(15)16-8/h4-10H,3H2,1-2H3,(H,13,14)/t6-,7-,8-,9-,10+/m0/s1 |
| InChIKey |
WEYYEVKQVYISDO-BQHMLIOBSA-N |
| Molecular Weight |
224.256 g/mol |
| SMILES |
C1([C@@]2([C@@](C=C[C@@]([C@@]2(C(=O)O)[H])(C)[H])([C@@](O1)(CC)[H])[H])[H])=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.844243 |
