| CAS Number | 7099-90-3 |
| Catalog Number | AG019XNI |
| Chemical Name | 2-(4-Tert-butylphenyl)-2-oxoacetic acid |
| IUPAC Name | 2-(4-tert-butylphenyl)-2-oxoacetic acid |
| InChI | InChI=1S/C12H14O3/c1-12(2,3)9-6-4-8(5-7-9)10(13)11(14)15/h4-7H,1-3H3,(H,14,15) |
| InChI Key | YOQYYFSVDYBQEW-UHFFFAOYSA-N |
| MDL Number | MFCD11103006 |
| Molecular Formula | C12H14O3 |
| Molecular Weight | 206.2378 |
| SMILES | C(C)(C)(C)C1=CC=C(C=C1)C(C(=O)O)=O |
| Synonyms | 2-(4-tert-butylphenyl)-2-oxoacetic acid,
7099-90-3,
4-tert-Butylbenzoylformic acid,
AC1Q1LX7,
Benzeneacetic acid, 4-(1,1-dimethylethyl)-alpha-oxo-,
SCHEMBL4164594,
CTK7F6953,
ZINC34275603,
AKOS009312649,
MCULE-1926767209,
NE47463,
EN300-55476,
Z1259040936,
|
| Complexity | 255 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 206.094g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 206.241g/mol |
| Monoisotopic Mass | 206.094g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 54.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number