| CAS Number | 100058-55-7 |
| Catalog Number | AG0000S2(AGN-PC-000RFU) |
| Chemical Name | Benzoic acid, 2-(2-methylpropyl)- |
| IUPAC Name | 2-(2-methylpropyl)benzoic acid |
| InChI | InChI=1S/C11H14O2/c1-8(2)7-9-5-3-4-6-10(9)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13) |
| InChI Key | PSHADDQTSCEAHY-UHFFFAOYSA-N |
| MDL Number | MFCD19598685 |
| Molecular Formula | C11H14O2 |
| Molecular Weight | 178.2277 |
| SMILES | C(=O)(O)c1c(CC(C)C)cccc1 |
| Synonyms | 100058-55-7,
2-(2-methylpropyl)benzoic acid,
Benzoic acid, 2-(2-methylpropyl)-,
isobutylbenzoic acid,
2-isobutylbenzoic acid,
2-isobutyl-benzoic acid,
isobutyl benzoic acid,
ACMC-20dus2,
SCHEMBL157592,
CTK0G9114,
DTXSID80557643,
PSHADDQTSCEAHY-UHFFFAOYSA-N,
ZINC34252972,
AKOS013201179,
MCULE-4167889243,
NE38366,
TX-016038,
Z1837073462,
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| Complexity | 175 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 178.099g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 178.231g/mol |
| Monoisotopic Mass | 178.099g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 37.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.7 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number