| CAS Number | 53312-53-1 |
| Catalog Number | AG01DTSW(AGN-PC-00MKXL) |
| Chemical Name | 4-methylcyclohexa-1,4-diene-1-carboxylic acid |
| IUPAC Name | 4-methylcyclohexa-1,4-diene-1-carboxylic acid |
| InChI | InChI=1S/C8H10O2/c1-6-2-4-7(5-3-6)8(9)10/h2,5H,3-4H2,1H3,(H,9,10) |
| InChI Key | XLCSLJJQJLQYLO-UHFFFAOYSA-N |
| MDL Number | MFCD19228627 |
| Molecular Formula | C8H10O2 |
| Molecular Weight | 138.1638 |
| SMILES | CC1=CCC(=CC1)C(O)=O |
| Synonyms | 4-Methylcyclohexa-1,4-diene-1-carboxylic acid,
53312-53-1,
AKOS006377858,
4-Methyl-1,4-cyclohexadiene-1-carboxylic acid,
1,4-Cyclohexadiene-1-carboxylic acid, 4-methyl-,
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| Complexity | 211 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 138.068g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 138.166g/mol |
| Monoisotopic Mass | 138.068g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 37.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.3 |
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Certificate of Analysis
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