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90-27-7

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90-27-7 Usage

Chemical Properties

white to yellowish adhering crystals with aromatic odor.

Uses

2-Phenylbutyric Acid is a metabolite of Butamirate. It exists in all living organisms, ranging from bacteria to humans. It is used as an antihyperlipidemic drug.

Definition

ChEBI: 2-phenylbutyric acid is a monocarboxylic acid that is butyric acid substituted by a phenyl group at position 2. It has a role as a human xenobiotic metabolite. It is a monocarboxylic acid and a member of benzenes. It derives from a butyric acid.

Synthesis Reference(s)

Chemical and Pharmaceutical Bulletin, 31, p. 2564, 1983 DOI: 10.1248/cpb.31.2564

Safety Profile

Poison by intravenous route. Moderately toxic by ingestion, intraperitoneal, and subcutaneous routes. A combustible liquid. When heated to decomposition it emits acrid smoke and irritating fumes.

Check Digit Verification of cas no

The CAS Registry Mumber 90-27-7 includes 5 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 2 digits, 9 and 0 respectively; the second part has 2 digits, 2 and 7 respectively.
Calculate Digit Verification of CAS Registry Number 90-27:
(4*9)+(3*0)+(2*2)+(1*7)=47
47 % 10 = 7
So 90-27-7 is a valid CAS Registry Number.
InChI:InChI=1/C26H43NO6/c1-5-6-14(2)16-7-8-17-21-18(12-20(29)25(16,17)4)24(3)9-10-26(33,27-22(30)23(31)32)13-15(24)11-19(21)28/h14-21,28-29,33H,5-13H2,1-4H3,(H,27,30)(H,31,32)/t14-,15?,16-,17?,18?,19+,20+,21?,24+,25-,26-/m1/s1

90-27-7 Well-known Company Product Price

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  • Alfa Aesar

  • (B23222)  (±)-2-Phenylbutyric acid, 98%   

  • 90-27-7

  • 100g

  • 331.0CNY

  • Detail
  • Alfa Aesar

  • (B23222)  (±)-2-Phenylbutyric acid, 98%   

  • 90-27-7

  • 500g

  • 1222.0CNY

  • Detail

90-27-7SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 12, 2017

Revision Date: Aug 12, 2017

1.Identification

1.1 GHS Product identifier

Product name 2-phenylbutyric acid

1.2 Other means of identification

Product number -
Other names Benzeneacetic acid, α-ethyl-

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:90-27-7 SDS

90-27-7Relevant articles and documents

Park,Wright

, p. 3036 (1954)

Mechanistic Insights into Copper-Catalyzed Carboxylations

Obst, Marc F.,Gevorgyan, Ashot,Bayer, Annette,Hopmann, Kathrin H.

, p. 1545 - 1552 (2020)

The copper-NHC-catalyzed carboxylation of organoboranes with CO2 was investigated using computational and experimental methods. The DFT and DLPNO-CCSD(T) results indicate that nonbenzylic substrates are converted via an inner-sphere carboxylation of an organocopper intermediate, whereas benzylic substrates may simultaneously proceed along both inner-and outer-sphere CO2 insertion pathways. Interestingly, the computations predict that two conceptually different carboxylation mechanisms are possible for benzylic organoboranes, one being copper-catalyzed and one being mediated by the reaction additive CsF. Our experimental evaluation of the computed reactions confirms that carboxylation of nonbenzylic substrates requires copper catalysis, whereas benzylic substrates can be carboxylated with and without copper.

Mechanistic Investigation of the Nickel-Catalyzed Carbonylation of Alcohols

Comba, Peter,Ghosh, Tamal,Hashmi, A. Stephen K.,Krieg, Saskia,Menche, Maximilian,Paciello, Rocco,Rück, Katharina S. L.,Sabater, Sara,Sch?fer, Ansgar,Schaub, Thomas

supporting information, (2020/03/19)

The carbonylation of alcohols represents a straightforward and atom-efficient methodology for the preparation of carboxylic acids. It is desirable to perform these reactions under precious metal-free and low-pressure conditions, with regioselectivity control. In this work, we present a detailed mechanistic study of a catalytic system based on NiI2, which can carbonylate benzylic alcohols in a highly regioselective manner to the corresponding branched carboxylic acids, core motifs for nonsteroidal drugs. The combination of catalytic amounts of nickel and iodide is crucial for efficient catalytic and regioselective conversion. Quantum-chemical computations were used to evaluate the underlying mechanistic processes. They revealed that a combination of two mechanisms is responsible for the observed reactivity and that the oxidative addition of alkyl halides to the Ni(0) species follows a radical oxidation pathway via two one-electron steps.

Exploration of New Biomass-Derived Solvents: Application to Carboxylation Reactions

Gevorgyan, Ashot,Hopmann, Kathrin H.,Bayer, Annette

, p. 2080 - 2088 (2020/02/20)

A range of hitherto unexplored biomass-derived chemicals have been evaluated as new sustainable solvents for a large variety of CO2-based carboxylation reactions. Known biomass-derived solvents (biosolvents) are also included in the study and the results are compared with commonly used solvents for the reactions. Biosolvents can be efficiently applied in a variety of carboxylation reactions, such as Cu-catalyzed carboxylation of organoboranes and organoboronates, metal-catalyzed hydrocarboxylation, borocarboxylation, and other related reactions. For many of these reactions, the use of biosolvents provides comparable or better yields than the commonly used solvents. The best biosolvents identified are the so far unexplored candidates isosorbide dimethyl ether, acetaldehyde diethyl acetal, rose oxide, and eucalyptol, alongside the known biosolvent 2-methyltetrahydrofuran. This strategy was used for the synthesis of the commercial drugs Fenoprofen and Flurbiprofen.

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