| CAS Number | 1248140-56-8 |
| Catalog Number | AG01B1GR |
| Chemical Name | 2-Methyl-4-(3-methylphenyl)-4-oxobutanenitrile |
| IUPAC Name | 2-methyl-4-(3-methylphenyl)-4-oxobutanenitrile |
| InChI | InChI=1S/C12H13NO/c1-9-4-3-5-11(6-9)12(14)7-10(2)8-13/h3-6,10H,7H2,1-2H3 |
| InChI Key | VRTIFVRWGXKVKB-UHFFFAOYSA-N |
| MDL Number | MFCD16068051 |
| Molecular Formula | C12H13NO |
| Molecular Weight | 187.2377 |
| SMILES | CC(C#N)CC(C1=CC(C)=CC=C1)=O |
| Synonyms | 2-methyl-4-(3-methylphenyl)-4-oxobutanenitrile,
1248140-56-8,
AKOS010909233,
MCULE-3555679722,
NE30324,
Z1815155467,
|
| Complexity | 250 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 187.1g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 187.242g/mol |
| Monoisotopic Mass | 187.1g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 40.9A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
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Certificate of Analysis
Lot Number