| CAS Number | 1249127-76-1 |
| Catalog Number | AG01DV3Y |
| Chemical Name | 3-(3,5-dimethylphenyl)-2-oxopropanoic acid |
| IUPAC Name | 3-(3,5-dimethylphenyl)-2-oxopropanoic acid |
| InChI | InChI=1S/C11H12O3/c1-7-3-8(2)5-9(4-7)6-10(12)11(13)14/h3-5H,6H2,1-2H3,(H,13,14) |
| InChI Key | YIRQAMCZOQWMPC-UHFFFAOYSA-N |
| MDL Number | MFCD16069668 |
| Molecular Formula | C11H12O3 |
| Molecular Weight | 192.2112 |
| SMILES | CC1=CC(CC(C(O)=O)=O)=CC(C)=C1 |
| Synonyms | 3-(3,5-dimethylphenyl)-2-oxopropanoic acid,
ARJ100213,
AKOS010915360,
1249127-76-1,
|
| Complexity | 225 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 192.079g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 192.214g/mol |
| Monoisotopic Mass | 192.079g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 54.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number