1,4-Phenylenedipropionic acid - ≥98% , CAS No.4251-21-2

CAS: 4251-21-2 Cat. No.: P472451 Formule: C₁₂H₁₄O₄ Poids moléculaire: 222.24

GRADE & PURITY ≥98%

Synonyms

D83173 | 3,3'-benzene-1,4-diyldipropanoic acid | AKOS001738143 | MFCD00002779 | PZE427KW83 | A825918 | Propionic acid, 3-[4-(2-carboxyethyl)phenyl]- | 1,4-Phenylenedipropionic acid | p-Phenylenedipropionic acid | 3-[4-(2-carboxyethyl)phenyl]propanoic acid

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

D83173 | 3,3'-benzene-1,4-diyldipropanoic acid | AKOS001738143 | MFCD00002779 | PZE427KW83 | A825918 | Propionic acid, 3-[4-(2-carboxyethyl)phenyl]- | 1,4-Phenylenedipropionic acid | p-Phenylenedipropionic acid | 3-[4-(2-carboxyethyl)phenyl]propanoic acid

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

Sourires canoniques

C1=CC(=CC=C1CCC(=O)O)CCC(=O)O

IUPAC Name

3-[4-(2-carboxyethyl)phenyl]propanoic acid

InChIKey

DFOCUWFSRVQSNI-UHFFFAOYSA-N

INCHI

1S/C12H14O4/c13-11(14)7-5-9-1-2-10(4-3-9)6-8-12(15)16/h1-4H,5-8H2,(H,13,14)(H,15,16)

Isomères SMILES

C1=CC(=CC=C1CCC(=O)O)CCC(=O)O

Poids moléculaire

222.24

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Dicarboxylic acids and derivatives Benzene and substituted derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Benzenoid - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - 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: Not available

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

Propriétés chimiques et physiques

• Sensibilité: Moisture sensitive
• Point d'éclair (°F): Not applicable
• Point d'éclair (°C): Not applicable
• Point de fusion (°C): 231-234℃ (lit.)
• Poids moléculaire: 222.240 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 222.089 Da
• Monoisotopic Mass: 222.089 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 215.000
• 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 4251-21-2, the molecular formula is C12H14O4, and the molecular weight is 222.24 g/mol. InChIKey DFOCUWFSRVQSNI-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.