ChemicalBook--->CAS DataBase List--->1821-12-1

1821-12-1

1821-12-1 Structure

1821-12-1 Structure
IdentificationMore
[Name]

4-Phenylbutyric acid
[CAS]

1821-12-1
[Synonyms]

4-PHENYLBUTANOIC ACID
4-PHENYLBUTYRIC ACID
4-PHENYL-N-BUTYRIC ACID
AKOS BBS-00003749
GAMA-PHENYLBUTYRIC ACID
GAMMA-PHENYL-N-BUTYRIC ACID
PHENYLBUTYRATE
PHENYLBUTYRIC-4 ACID
PHENYLBUTYRIC ACID
RARECHEM AL BO 0178
TIMTEC-BB SBB008452
Benzenebutanoic acid
benzenebutanoicacid
Benzenebutyric acid
Butyric acid, 4-phenyl-
gamma-Phenylbutyric acid
omega-Phenylbutanoic acid
4-PHENYBUTYTIC ACID
4-PhenylButyricAcid99%
4-Phenyl Butyric Acid 99%
[EINECS(EC#)]

217-341-8
[Molecular Formula]

C10H12O2
[MDL Number]

MFCD00004403
[Molecular Weight]

164.2
[MOL File]

1821-12-1.mol
Chemical PropertiesBack Directory
[Appearance]

white to slightly yellowish crystalline powder
[Melting point ]

49-51 °C(lit.)
[mp ]

49-51 °C(lit.)
[Boiling point ]

165 °C10 mm Hg(lit.)
[bp ]

165 °C10 mm Hg(lit.)
[density ]

1.0326 (rough estimate)
[refractive index ]

1.5405 (estimate)
[Fp ]

>230 °F
[storage temp. ]

Sealed in dry,Room Temperature
[solubility ]

5.3g/l
[form ]

Crystalline Powder
[pka]

4.76(at 25℃)
[color ]

White to slightly yellow
[Water Solubility ]

5.3 g/L at 40 ºC
[BRN ]

638180
[InChIKey]

OBKXEAXTFZPCHS-UHFFFAOYSA-N
[CAS DataBase Reference]

1821-12-1(CAS DataBase Reference)
[NIST Chemistry Reference]

4-Phenylbutanoic acid(1821-12-1)
[EPA Substance Registry System]

1821-12-1(EPA Substance)
Safety DataBack Directory
[Hazard Codes ]

Xi
[Risk Statements ]

R36/37/38:Irritating to eyes, respiratory system and skin .
[Safety Statements ]

S22:Do not breathe dust .
S24/25:Avoid contact with skin and eyes .
S36:Wear suitable protective clothing .
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
[WGK Germany ]

3
[Hazard Note ]

Irritant
[TSCA ]

Yes
[HS Code ]

29163900
Raw materials And Preparation ProductsBack Directory
[Raw materials]

Sodium hydroxide-->Hydrochloric acid-->Methanol-->Acetone-->Benzene-->Aluminum chloride-->Carbon tetrachloride-->Activated carbon-->Gamma Butyrolactone
[Preparation Products]

Imidapril-->1-Tetralone-->METHYL 4-(4-(BIS(2-CHLOROETHYL)AMINO)PHENYL)BUTYRATE-->METHYL 3-(4-CHLOROSULFONYL)PHENYLPROPIONATE-->Chlorambucil-->ETHYL 4-PHENYLBUTYRATE-->METHYL 4-PHENYLBUTYRATE-->GAMMA-PHENYL-GAMMA-BUTYROLACTONE-->4-(P-IODOPHENYL)BUTYRIC ACID-->4-Phenylbutyryl chloride-->7-Nitro-1-tetralone-->1-Bromo-4-phenylbutane
Material Safety Data Sheet(MSDS)Back Directory
[msds information]

4-Phenylbutanoic acid(1821-12-1).msds
Hazard InformationBack Directory
[Chemical Properties]

4-Phenylbutyric acid is white to slightly yellowish crystalline powder. It is slightly soluble in chloroform and methanol. Its solubility in water is 5.3 g/l (at 40 °C).
[Uses]

4-Phenylbutyric acid is used as a chemical chaperone involved in protein-folding disorders. It is involved in the synthesis of dyes and an active pharmaceutical ingredient intermediate.
[Uses]

4-Phenylbutyric acid is used as organic intermediates.
[Definition]

4-Phenylbutyric acid is a monocarboxylic acid the structure of which is that of butyric acid substituted with a phenyl group at C-4. It is a histone deacetylase inhibitor that displays anticancer activity. It inhibits cell proliferation, invasion and migration and induces apopto is in glioma cells. It also inhibits protein isoprenylation, depletes plasma glutamine, increases production of foetal haemoglobin through transcriptional activation of the gamma-globin gene and affects hPPARgamma activation.
[Preparation]

4-phenylbutyric acid is obtained by the reaction of benzene with butyrolactone in the presence of aluminum chloride, followed by neutralization with base.
Synthesis of 4-phenylbutyric acid
[Synthesis Reference(s)]

Tetrahedron Letters, 32, p. 3309, 1991 DOI: 10.1016/S0040-4039(00)92693-5
[General Description]

4-Phenylbutyric acid (4-PBA) is a small-molecular-weight fatty acid with a terminal aromatic group, and its sodium salt (sodium 4-phenyl butyrate) has been used for the treatment of urea cycle disorders. This molecule is also used for the treatment of sickle cell diseases and thalassemia owing to its ability to activate β-globin transcription. Moreover, 4-PBA is employed as an orally bioavailable agent for the treatment of spinal muscular atrophy (SMA) and tumors.
Neuroprotective Effects of 4-phenylbutyric Acid and Its Derivatives: Possible Therapeutics for Neurodegenerative Diseases
[Purification Methods]

Crystallise the acid from pet ether (b 40-60o). [Beilstein 9 IV 1811.]
Spectrum DetailBack Directory
[Spectrum Detail]

4-Phenylbutyric acid(1821-12-1)MS
4-Phenylbutyric acid(1821-12-1)1HNMR
4-Phenylbutyric acid(1821-12-1)13CNMR
4-Phenylbutyric acid(1821-12-1)IR1
4-Phenylbutyric acid(1821-12-1)IR2
4-Phenylbutyric acid(1821-12-1)Raman
Well-known Reagent Company Product InformationBack Directory
[Acros Organics]

4-Phenylbutyric acid, 99%(1821-12-1)
[Alfa Aesar]

4-Phenylbutyric acid, 99%(1821-12-1)
[Sigma Aldrich]

1821-12-1(sigmaaldrich)
[TCI AMERICA]

4-Phenylbutyric Acid,>98.0%(GC)(1821-12-1)
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