2-Phenylbutyric Acid - 10mM in DMSO , CAS No.90-27-7

CAS: 90-27-7 Cat. No.: P426841 Molecular Weight: 164.2 Beilstein Registry Number: 509876 EC Number: 201-982-5

GRADE & PURITY 10mM in DMSO

Synonyms

(+/-)-2-PHENYLBUTANOIC ACID | .alpha.-Toluic acid, .alpha.-ethyl- | alpha-Ethyl-alpha-toluate | 2-Phenylbutyric acid, 98% | alpha-Ethylphenylacetate | alpha-Phenylbutyrate | a-Phenylbutyrate | FT-0605052 | NSC1860 | NSC-1860 | Spectrum3_001664 | (2RS)-2-P

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

(+/-)-2-PHENYLBUTANOIC ACID | .alpha.-Toluic acid, .alpha.-ethyl- | alpha-Ethyl-alpha-toluate | 2-Phenylbutyric acid, 98% | alpha-Ethylphenylacetate | alpha-Phenylbutyrate | a-Phenylbutyrate | FT-0605052 | NSC1860 | NSC-1860 | Spectrum3_001664 | (2RS)-2-P

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: CCC(C1=CC=CC=C1)C(=O)O
• IUPAC Name: 2-phenylbutanoic acid
• InChIKey: OFJWFSNDPCAWDK-UHFFFAOYSA-N
• INCHI: 1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)
• Isomeric SMILES: CCC(C1=CC=CC=C1)C(=O)O
• WGK Germany: 3
• RTECS: ET5957500
• Molecular Weight: 164.2
• Beilstein: 509876
• Reaxy-Rn: 509876
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=509876&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - 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 phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• External Descriptors: monocarboxylic acid - benzenes

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 270-272°C
• Melt Point(°C): 39-42°C
• Molecular Weight: 164.200 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• 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: 148.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Weifeng Xu, Guilin Dai, Kewen Tang, Panliang Zhang, Biquan Xiong, Yu Liu.  (2017)  Equilibrium of liquid-liquid extraction of 2-phenylbutyric acid enantiomers: Experiment and model.  CHINESE JOURNAL OF CHEMICAL ENGINEERING,      [PMID:] [10.1016/j.cjche.2017.09.002]