3-Phenylpropionic acid - CP, ≥98% , CAS No.501-52-0

CAS: 501-52-0 Cat. No.: P109277 Molecular Weight: 150.17 Beilstein Registry Number: 907515 EC Number: 207-924-5

GRADE & PURITY CP, ≥98%

Synonyms

3-phenylproionic acid | 3-phenylpropanoic acid;3-Phenylpropionic Acid | InChI=1/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11 | SCHEMBL3419 | SY001654 | 3-Phenylpropionsaeure | 3-Phenylpropionic acid;3-Phenylpropanoic acid;3-Phenyl-n-propionic a

Storage

Room temperature

Shipped In

Normal

Overview

Product Description 3-Phenylpropionic acid has been identified as a volatile constituent of grapes and Nam-pla fermented fish sauce.  Hydrocinnamic acid forms complexes with uranium(VI) and has been investigated in aqueous solution by attenuated total reflection fourier transform infrared spectroscopy. Hydrocinnamic acids are the major rhizospheric compounds with known growth regulatory activity.  Product Application
Hydrocinnamic acid was used in the synthesis of three medium-chain acyl-Coenzyme A′s i.e. 3-phenylpropionyl-CoA from mixed anhydrides of fatty acids.

Specifications

Synonyms

3-phenylproionic acid | 3-phenylpropanoic acid;3-Phenylpropionic Acid | InChI=1/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H, 6-7H2, (H, 10, 11 | SCHEMBL3419 | SY001654 | 3-Phenylpropionsaeure | 3-Phenylpropionic acid;3-Phenylpropanoic acid;3-Phenyl-n-propionic a

Specifications & Purity

CP, ≥98%

Storage

Room temperature

Shipped In

Normal

Grade

CP

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504750350
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504750350
• Canonical Smiles: C1=CC=C(C=C1)CCC(=O)O
• IUPAC Name: 3-phenylpropanoic acid
• InChIKey: XMIIGOLPHOKFCH-UHFFFAOYSA-N
• INCHI: 1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
• Isomeric SMILES: C1=CC=C(C=C1)CCC(=O)O
• WGK Germany: 3
• RTECS: DA8600000
• Molecular Weight: 150.17
• Beilstein: 907515
• Reaxy-Rn: 907515
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=907515&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Benzene and substituted derivatives Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Benzenoid - Monocyclic benzene moiety - 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 phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
• 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

Associated Targets(Human)

TYR Tclin Tyrosinase (717 Activities)

Discover Target: TYR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

APP Tclin Amyloid-beta A4 protein (8510 Activities)

Discover Target: APP

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KEAP1 Tclin Kelch-like ECH-associated protein 1 (1736 Activities)

Discover Target: KEAP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CTBP2 Tchem C-terminal-binding protein 2 (36 Activities)

Discover Target: CTBP2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

B16 (5829 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

clpP ATP-dependent Clp protease proteolytic subunit (245 Activities)

Discover Target: clpP

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in ethanol (50 mg/ml), water (partly ), chloroform, alcohol, and benzene.
• Flash Point(°F): 230°F
• Flash Point(°C): 113°C
• Boil Point(°C): 280°C
• Melt Point(°C): 45-48°C
• Molecular Weight: 150.170 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 150.068 Da
• Monoisotopic Mass: 150.068 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 126.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

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