| CAS Number | 65687-52-7 |
| Catalog Number | AG01A0I9(AGN-PC-0M90YR) |
| Chemical Name | 4-(2,2-Dimethylpropyl)benzoic acid |
| IUPAC Name | 4-(2,2-dimethylpropyl)benzoic acid |
| InChI | InChI=1S/C12H16O2/c1-12(2,3)8-9-4-6-10(7-5-9)11(13)14/h4-7H,8H2,1-3H3,(H,13,14) |
| InChI Key | XSNKOUWZXGZYPF-UHFFFAOYSA-N |
| MDL Number | MFCD09260798 |
| Molecular Formula | C12H16O2 |
| Molecular Weight | 192.2542 |
| SMILES | O=C(O)C1=CC=C(CC(C)(C)C)C=C1 |
| Synonyms | 4-(2,2-dimethylpropyl)benzoic acid,
4-neopentylbenzoic acid,
65687-52-7,
Benzoic acid, 4-(2,2-dimethylpropyl)-,
p-neopentylbenzoic acid,
AC1P1XQ7,
AE-562/43287017,
SCHEMBL4679096,
CTK1J5948,
DTXSID20429097,
XSNKOUWZXGZYPF-UHFFFAOYSA-N,
ZINC7023223,
SBB091472,
AKOS006330305,
Z2754447800,
CID8167089,
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| Complexity | 195 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 192.115g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 192.258g/mol |
| Monoisotopic Mass | 192.115g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 37.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.1 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number