S3B
Summary
| Name: | 3-methyl-2-(propanoyloxy)benzoic acid |
| Formula: | C11 H12 O4 |
| Formal charge: | 0 |
| Formula weight: | 208.211 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-methyl-2-(propanoyloxy)benzoic acid |
| OpenEye OEToolkits | 1.5.0 | 3-methyl-2-propanoyloxy-benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(Oc1c(cccc1C)C(=O)O)CC |
| SMILES_CANONICAL | CACTVS | 3.341 | CCC(=O)Oc1c(C)cccc1C(O)=O |
| SMILES | CACTVS | 3.341 | CCC(=O)Oc1c(C)cccc1C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCC(=O)Oc1c(cccc1C(=O)O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC(=O)Oc1c(cccc1C(=O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C11H12O4/c1-3-9(12)15-10-7(2)5-4-6-8(10)11(13)14/h4-6H,3H2,1-2H3,(H,13,14) |
| InChIKey | InChI | 1.03 | NFOCQVCAZPKUKW-UHFFFAOYSA-N |
