4-Phenylbutyric acid

Description

4-Phenylbutyric acid · CAS 1821-12-1 · C10H12O2. UNII 7WY7YBI87E. Boiling Point: 290.00 °C. @ 760.00 mm Hg; Melting Point: 47 - 49 °C; Solubility: 18 mg/mL.

Identification

CAS Registry Number	1821-12-1
PubChem CID	4775
Molecular formula	C10H12O2
IUPAC name	4-phenylbutanoic acid
UNII (FDA)	7WY7YBI87E

Computed Descriptors

Molecular Weight	164.20
XLogP3	2.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	164.083729621
Monoisotopic Mass	164.083729621
Topological Polar Surface Area	37.3
Heavy Atom Count	12
Formal Charge	0

Physical & Chemical Properties

Boiling Point	290.00 °C. @ 760.00 mm Hg
Melting Point	47 - 49 °C
Solubility	18 mg/mL
Vapor Pressure	0.000664 [mmHg]
LogP	2.42
LogP	2.32

Physical description & handling notes

• White or off-white powder; [Alfa Aesar MSDS]
• Solid

GHS Hazard Classification

Reported hazard statements	H315 (83.3%), H319 (100%), H335 (75%)

Documented Uses

• Phenylbutyric acid is used for the treatment of various conditions, including urea cycle disorders, neonatal-onset deficiency, late-onset deficiency disease in patients with a history of hyperammonemic encephalopathy. Phenylbutyric acid must be combined with dietary protein restriction and, in some cases, essential amino acid supplementation. Phenylbutyric acid, as sodium phenylbutyrate, is used in combination with [tauroursodeoxycholic acid] to treat amyotrophic lateral sclerosis (ALS) in adults.
• Phenylbutyrate and sodium benzoate are orphan drugs approved for the treatment of hyperammonemia in patients with urea cycle disorders, a series of at least 8 rare genetic enzyme deficiencies. The urea cycle is the major pathway of elimination of excess nitrogen including ammonia, and absence of one of the urea cycle enzymes often causes elevations in serum ammonia which can be severe, life-threatening and result in permanent neurologic damage and cognitive deficiencies. Both phenylbutyrate and sodium benzoate act
• Take with food. The effect of food on phenylbutyrate’s absorption is unknown.
• Substances that inhibit or prevent the proliferation of NEOPLASMS.
• Mechanisms of Action [MoA] - Ammonium Ion Binding Activity
• Established Pharmacologic Class [EPC] - Nitrogen Binding Agent

Synonyms

4-PHENYLBUTYRIC ACID; 4-Phenylbutanoic acid; 1821-12-1; Benzenebutanoic acid; Benzenebutyric acid; Phenylbutyric acid; gamma-Phenylbutyric acid; omega-Phenylbutanoic acid; 4-Phenyl-n-butyric acid; CHEBI:41500; omega-phenylbutyric acid; NSC-295; gamma-Phenyl-n-butyric acid; 7WY7YBI87E; NSC295; DTXSID2037631

Frequently Asked Questions

What are the CAS number and molecular formula of 4-Phenylbutyric acid?

CAS 1821-12-1; molecular formula C10H12O2; molecular weight — g/mol.

What other names is 4-Phenylbutyric acid known by?

4-PHENYLBUTYRIC ACID, 4-Phenylbutanoic acid, 1821-12-1, Benzenebutanoic acid, Benzenebutyric acid, Phenylbutyric acid.

Is 4-Phenylbutyric acid classified as hazardous?

Hazard statements reported: H315, H319, H335.

What are the key physical properties of 4-Phenylbutyric acid?

Boiling Point: 290.00 °C. @ 760.00 mm Hg; Melting Point: 47 - 49 °C; Solubility: 18 mg/mL; Vapor Pressure: 0.000664 [mmHg].

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.