1. Primary Information
| English name: | 1-Oxo-4-hydroxy-2-en-4-ethylcyclohexa-5,8-olide |
| CAS No.: | 55604-88-1 |
| Molecular formula: | C8H8O4 |
| Molecular weight: | 168.15 g/mol |
| SMILES: | C1C2C(CC(=O)O2)(C=CC1=O)O |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | HPLC≥98% | 4320 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3a-hydroxy-7,7a-dihydro-3H-1-benzofuran-2,6-dione
4.2 InChI
InChI=1S/C8H8O4/c9-5-1-2-8(11)4-7(10)12-6(8)3-5/h1-2,6,11H,3-4H2
4.3 InChIKey
USTIRZSUTZHBAK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C2C(CC(=O)O2)(C=CC1=O)O
4.5 Isomeric SMILES
-
4.6 SDF file
Coming soon
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
Coming soon
5.4 Infrared spectroscopy (IR)
Coming soon
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
Coming soon
