| CAS Number | 72335-55-8 |
| Catalog Number | AG00IC9B(AGN-PC-0WG41A) |
| Chemical Name | 1-Benzylcyclohexanecarboxylic acid |
| IUPAC Name | 1-benzylcyclohexane-1-carboxylic acid |
| InChI | InChI=1S/C14H18O2/c15-13(16)14(9-5-2-6-10-14)11-12-7-3-1-4-8-12/h1,3-4,7-8H,2,5-6,9-11H2,(H,15,16) |
| InChI Key | KIBHWMRCNKMKQJ-UHFFFAOYSA-N |
| MDL Number | MFCD09865181 |
| Molecular Formula | C14H18O2 |
| Molecular Weight | 218.2915 |
| SMILES | C(C1=CC=CC=C1)C1(CCCCC1)C(=O)O |
| Synonyms | 1-Benzylcyclohexanecarboxylic acid,
72335-55-8,
1-benzylcyclohexane-1-carboxylic acid,
1-Benzyl-1-cyclohexanecarboxylic acid,
SCHEMBL11373445,
DTXSID90608897,
MFCD09865181,
ZINC41231232,
AKOS022306397,
MCULE-5562546465,
CS-0035617,
|
| Complexity | 235 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 218.131g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 218.296g/mol |
| Monoisotopic Mass | 218.131g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 37.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number