| CAS Number | 97692-66-5 |
| Catalog Number | AG01DOG9(AGN-PC-0W7E21) |
| Chemical Name | 5-(4-(tert-Butyl)phenyl)-5-oxopentanoic acid |
| IUPAC Name | 5-(4-tert-butylphenyl)-5-oxopentanoic acid |
| InChI | InChI=1S/C15H20O3/c1-15(2,3)12-9-7-11(8-10-12)13(16)5-4-6-14(17)18/h7-10H,4-6H2,1-3H3,(H,17,18) |
| InChI Key | AFFDWEJUANCIGY-UHFFFAOYSA-N |
| MDL Number | MFCD02260962 |
| Molecular Formula | C15H20O3 |
| Molecular Weight | 248.3175 |
| SMILES | C(C)(C)(C)C1C=CC(=CC=1)C(CCCC(O)=O)=O |
| Synonyms | 5-(4-tert-Butylphenyl)-5-oxovaleric acid,
97692-66-5,
5-(4-t-butylphenyl)-5-oxovaleric acid,
5-(4-tert-butylphenyl)-5-oxopentanoic acid,
5-(4-(tert-Butyl)phenyl)-5-oxopentanoic acid,
AC1MBVKU,
CTK5H9478,
DTXSID90373831,
ZINC2579955,
4574AF,
7150c,
AKOS009164105,
SEL10124407,
Benzenepentanoic acid, 4-(1,1-dimethylethyl)-d-oxo-,
5- -5-OXOVALERICACID,
C15H20O3,
CID2757313,
5-oxo-5-(4-tert-butylphenyl)pentanoic Acid,
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| Complexity | 293 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 248.141g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 248.322g/mol |
| Monoisotopic Mass | 248.141g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 54.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.4 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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