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Moligand™, 10mM in DMSO Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -80°C Ships Dry ice packs + Cold packs Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 18 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
4-Phenylbutyric acid (Benzenebutyric acid) is a histone deacetylase (HDAC) inhibitor and an endoplasmic reticulum stress (ERS) inhibitor. 4-Phenylbutyric acid can be used to treat urea cycle disorders.
| Canonical Smiles | C1=CC=C(C=C1)CCCC(=O)O |
|---|---|
| IUPAC Name | 4-phenylbutanoic acid |
| InChIKey | OBKXEAXTFZPCHS-UHFFFAOYSA-N |
| INCHI | 1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12) |
| Isomeric SMILES | C1=CC=C(C=C1)CCCC(=O)O |
| WGK Germany | 3 |
| Alternate CAS | 1821-12-1,1716-12-7 (hydrochloride) |
| PubChem CID | 4775 |
| NSC Number | 295 |
| MeSH Entry Terms | 4-phenylbutyrate;4-phenylbutyric acid;4-phenylbutyric acid, calcium salt;4-phenylbutyric acid, sodium salt;Ammonaps;Buphenyl;sodium 4-phenylbutanoate;sodium 4-phenylbutyrate;sodium phenylbutyrate |
| Molecular Weight | 164.2 |
| Beilstein | 9539 |
| Reaxy-Rn | 638180 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzene and substituted derivatives |
| Alternative Parents | Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Monocyclic benzene moiety - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
| External Descriptors | monocarboxylic acid |
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| Flash Point(°F) | 230℉ |
|---|---|
| Flash Point(°C) | >110℃ |
| Boil Point(°C) | 165℃ |
| Melt Point(°C) | 49-53℃ |
| Molecular Weight | 164.200 g/mol |
| XLogP3 | 2.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Exact Mass | 164.084 Da |
| Monoisotopic Mass | 164.084 Da |
| Topological Polar Surface Area | 37.300 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 137.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
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