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butyric acid, 4-phenyl-
Notes:
4-phenylbutyrate (4-PBA) is known to be a transcriptional regulator, and sodium-4-PBA has been shown to induce fetal hemoglobin, and it has been used in clinical trials for sickle cell anemia and β-thalassemia Because gene expression profiles became more differentiated, it is in phase I trials in several different malignant disorders. The potential for therapeutic benefit in cystic fibrosis (CF) resides in an additional mechanism, involving protein folding and the ER environment. 4-PBA is a drug that was developed to treat elevated blood ammonia in urea cycle disorders, a histone deacetylase inhibitor that promotes mutation ΔF508 cystic fibrosis transmembrane conductance regulator (CFTR) trafficking. (PMID 12458151) [HMDB]
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| CAS Number: | 1821-12-1 |  3D/inchi
|
| ECHA EINECS - REACH Pre-Reg: | 217-341-8 | |
| FDA UNII: | 7WY7YBI87E | |
| Nikkaji Web: | J101.512E | |
| Beilstein Number: | 638180 | |
| MDL: | MFCD00004403 | |
| XlogP3: | 2.40 (est) | |
| Molecular Weight: | 164.20404000 | |
| Formula: | C10 H12 O2 | |
| BioActivity Summary: | listing | |
| NMR Predictor: | Predict (works with chrome or firefox) | |
Category: pharmaceuticals / chemical synthisis
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
| Google Scholar: | Search |
| Google Books: | Search |
| Google Scholar: with word "volatile" | Search |
| Google Scholar: with word "flavor" | Search |
| Google Scholar: with word "odor" | Search |
| Google Patents: | Search |
| US Patents: | Search |
| EU Patents: | Search |
| Pubchem Patents: | Search |
| PubMed: | Search |
| NCBI: | Search |
Physical Properties:
| Assay: | 95.00 to 100.00 % |
| Food Chemicals Codex Listed: | No |
| Melting Point: | 52.00 °C. @ 760.00 mm Hg |
| Boiling Point: | 290.00 °C. @ 760.00 mm Hg |
| Vapor Pressure: | 0.001000 mmHg @ 25.00 °C. (est) |
| Flash Point: | > 230.00 °F. TCC ( > 110.00 °C. ) |
| logP (o/w): | 2.420 |
| Soluble in: | |
| water, 1394 mg/L @ 25 °C (est) | |
Organoleptic Properties:
| Odor and/or flavor descriptions from others (if found). | |
Cosmetic Information:
| None found |
Suppliers:
| BOC Sciences |
| For experimental / research use only. |
| 4-Phenylbutyric acid .≥98%, >95%e.e. |
| EMD Millipore |
| For experimental / research use only. |
| 4-Phenylbutyric Acid |
| Frinton Laboratories |
| For experimental / research use only. |
| 4-Phenylbutyric Acid |
| Penta International |
| 4-PHENYL BUTYRIC ACID |
| Santa Cruz Biotechnology |
| For experimental / research use only. |
| 4-Phenylbutyric Acid |
| Sigma-Aldrich: Aldrich |
| For experimental / research use only. |
| 4-Phenylbutyric acid 99% |
| TCI AMERICA |
| For experimental / research use only. |
| 4-Phenylbutyric Acid >98.0%(GC)(T) |
Safety Information:
| Preferred SDS: View | |
| Hazards identification | |
| Classification of the substance or mixture | |
| GHS Classification in accordance with 29 CFR 1910 (OSHA HCS) | |
| None found. | |
| GHS Label elements, including precautionary statements | |
| Pictogram | |
| Hazard statement(s) | |
| None found. | |
| Precautionary statement(s) | |
| None found. | |
| Oral/Parenteral Toxicity: | |
| Not determined | |
| Dermal Toxicity: | |
| Not determined | |
| Inhalation Toxicity: | |
| Not determined | |
Safety in Use Information:
| Category: | pharmaceuticals / chemical synthisis | ||
| Recommendation for 4-phenyl butyric acid usage levels up to: | |||
| not for fragrance use. | |||
| Recommendation for 4-phenyl butyric acid flavor usage levels up to: | |||
| not for flavor use. | |||
Safety References:
| EPI System: | View |
| ClinicalTrials.gov: | search |
| AIDS Citations: | Search |
| Cancer Citations: | Search |
| Toxicology Citations: | Search |
| EPA Substance Registry Services (TSCA): | 1821-12-1 |
| EPA ACToR: | Toxicology Data |
| EPA Substance Registry Services (SRS): | Registry |
| Laboratory Chemical Safety Summary : | 4775 |
| National Institute of Allergy and Infectious Diseases: | Data |
| WGK Germany: | 3 |
| 4-phenylbutanoic acid | |
| Chemidplus: | 0001821121 |
References:
| 4-phenylbutanoic acid | |
| NIST Chemistry WebBook: | Search Inchi |
| Canada Domestic Sub. List: | 1821-12-1 |
| Pubchem (cid): | 4775 |
| Pubchem (sid): | 134979873 |
Other Information:
| (IUPAC): | Atomic Weights of the Elements 2011 (pdf) |
| Videos: | The Periodic Table of Videos |
| tgsc: | Atomic Weights use for this web site |
| (IUPAC): | Periodic Table of the Elements |
| CHEBI: | View |
| CHEMBL: | View |
| Metabolomics Database: | Search |
| HMDB (The Human Metabolome Database): | HMDB00543 |
| FooDB: | FDB022106 |
| Export Tariff Code: | 2916.39.7900 |
| ChemSpider: | View |
Potential Blenders and core components note
| None Found | ||
Potential Uses:
| None Found |
Occurrence (nature, food, other): note
| not found in nature |
Synonyms:
| benzenebutanoic acid | |
| benzenebutyric acid | |
| butyric acid, 4-phenyl- | |
| 4- | phenyl-butyric acid |
| g- | phenyl-butyric acid |
| 4- | phenyl-n-butyric acid |
| 4- | phenylbutanoic acid |
| g- | phenylbutanoic acid |
| 4- | phenylbutanoicacid |
| 4- | phenylbutyric acid |
| g- | phenylbutyric acid |
| 4- | phenylbutyricacid |