| CAS Number | 40912-38-7 |
| Catalog Number | AG019Z4U(AGN-PC-0KKJC6) |
| Chemical Name | 4-(Butan-2-yl)benzoic acid |
| IUPAC Name | 4-butan-2-ylbenzoic acid |
| InChI | InChI=1S/C11H14O2/c1-3-8(2)9-4-6-10(7-5-9)11(12)13/h4-8H,3H2,1-2H3,(H,12,13) |
| InChI Key | ZRWYTSGILDBAGH-UHFFFAOYSA-N |
| MDL Number | MFCD01846460 |
| Molecular Formula | C11H14O2 |
| Molecular Weight | 178.2277 |
| SMILES | CCC(C1=CC=C(C(O)=O)C=C1)C |
| Synonyms | 4-(butan-2-yl)benzoic acid,
40912-38-7,
4-(SEC-BUTYL)BENZOIC ACID,
4-butan-2-ylbenzoic Acid,
4-sec-Butylbenzoic acid,
AC1MBN6A,
SCHEMBL115710,
4-(1-methylpropyl)benzoic acid,
CTK1C9238,
DTXSID70372988,
Benzoic acid, 4-(1-methylpropyl)-,
AKOS000154709,
AKOS016038107,
MCULE-3676649989,
NE57643,
Z1381260925,
73434-56-7,
CID2753386,
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| Complexity | 169 |
| 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 | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.9 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number