| CAS Number | 1216459-54-9 |
| Catalog Number | AG01E06O(AGN-PC-0WOX56) |
| Chemical Name | Ibuprofen-13C6 |
| IUPAC Name | 2-[4-(2-methylpropyl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]propanoic acid |
| InChI | InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/i4+1,5+1,6+1,7+1,11+1,12+1 |
| InChI Key | HEFNNWSXXWATRW-HNHUTNRMSA-N |
| MDL Number | MFCD28053509 |
| Molecular Formula | C13H18O2 |
| Molecular Weight | 212.2367 |
| SMILES | C([13C]1[13CH]=[13CH][13C](CC(C)C)=[13CH][13CH]=1)(C)C(=O)O |
| Synonyms | Ibuprofen-13C6,
1216459-54-9,
CTK8G0259,
DTXSID50675969,
2-(4-Isobutylphenyl)propionic Acid-13C6,
Ibuprofen-(ring-13C6), analytical standard,
2-[4-(2-Methylpropyl)(~13~C_6_)phenyl]propanoic acid,
2-[4-(2-methylpropyl)phenyl]propanoic acid,
|
| Complexity | 203 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 212.151g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 6 |
| Molecular Weight | 212.239g/mol |
| Monoisotopic Mass | 212.151g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 37.3A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number