| CAS Number | 100847-96-9 |
| Catalog Number | AG00030S(AGN-PC-0OQ41C) |
| Chemical Name | 6-(4-Methylphenyl)-6-oxohexanoic acid |
| IUPAC Name | 6-(4-methylphenyl)-6-oxohexanoic acid |
| InChI | InChI=1S/C13H16O3/c1-10-6-8-11(9-7-10)12(14)4-2-3-5-13(15)16/h6-9H,2-5H2,1H3,(H,15,16) |
| InChI Key | YCOBHSWQEIQSDB-UHFFFAOYSA-N |
| MDL Number | MFCD01320048 |
| Molecular Formula | C13H16O3 |
| Molecular Weight | 220.2643 |
| SMILES | CC1=CC=C(C(CCCCC(O)=O)=O)C=C1 |
| Synonyms | 6-(4-METHYLPHENYL)-6-OXOHEXANOIC ACID,
100847-96-9,
SCHEMBL5849125,
CTK3J9298,
DTXSID70544704,
YCOBHSWQEIQSDB-UHFFFAOYSA-N,
5-(4-methylbenzoyl)pentanoic acid,
ZINC2378647,
MFCD01320048,
AKOS009479908,
NE49869,
Benzenehexanoic acid, 4-methyl-epsilon-oxo-,
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| Complexity | 240 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 220.11g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 220.268g/mol |
| Monoisotopic Mass | 220.11g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 54.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number