| CAS Number | 1855-08-9 |
| Catalog Number | AG01BUOB(AGN-PC-0NJ3F1) |
| Chemical Name | 1,2-Propanedione, 1-(4-methylphenyl)- |
| IUPAC Name | 1-(4-methylphenyl)propane-1,2-dione |
| InChI | InChI=1S/C10H10O2/c1-7-3-5-9(6-4-7)10(12)8(2)11/h3-6H,1-2H3 |
| InChI Key | QIFQXJRJVNMFLR-UHFFFAOYSA-N |
| MDL Number | MFCD19347215 |
| Molecular Formula | C10H10O2 |
| Molecular Weight | 162.1852 |
| SMILES | CC(C(C1=CC=C(C)C=C1)=O)=O |
| Synonyms | 1-(p-tolyl)propane-1,2-dione,
1855-08-9,
1-(4-methylphenyl)propane-1,2-dione,
SCHEMBL3629096,
ZINC39234682,
AKOS017514268,
1-(4-Methylphenyl)-1,2-propanedione,
1,2-Propanedione, 1-(4-methylphenyl)-,
|
| Complexity | 188 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 162.068g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 162.188g/mol |
| Monoisotopic Mass | 162.068g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 34.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number