3-Hydroxy-3-phenylpropionic Acid - ≥98%(HPLC)(T) , CAS No.3480-87-3

CAS: 3480-87-3 Cat. No.: H157337 Molecular Weight: 166.18 EC Number: 805-848-2

GRADE & PURITY ≥98%(HPLC)(T)

Synonyms

Benzenepropanoic acid, beta-hydroxy- | NSC120422 | NSC-120422 | 3-Hydroxy-3-phenylpropionic acid | 3-hydroxy-3-phenyl-propionic acid | SCHEMBL186610 | FT-0605218 | NSC 16256 | (R)-(+)-3-HYDROXY-3-PHENYLPROPIONICACID | CARBONICACIDETHYLESTERM-TOLYLESTER |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Benzenepropanoic acid, beta-hydroxy- | NSC120422 | NSC-120422 | 3-Hydroxy-3-phenylpropionic acid | 3-hydroxy-3-phenyl-propionic acid | SCHEMBL186610 | FT-0605218 | NSC 16256 | (R)-(+)-3-HYDROXY-3-PHENYLPROPIONICACID | CARBONICACIDETHYLESTERM-TOLYLESTER |

Specifications & Purity

≥98%(HPLC)(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)(T)

Names and Identifiers

• Pubchem Sid: 488186749
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186749
• Canonical Smiles: C1=CC=C(C=C1)C(CC(=O)O)O
• IUPAC Name: 3-hydroxy-3-phenylpropanoic acid
• InChIKey: AYOLELPCNDVZKZ-UHFFFAOYSA-N
• INCHI: 1S/C9H10O3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
• Isomeric SMILES: C1=CC=C(C=C1)C(CC(=O)O)O
• Molecular Weight: 166.18
• Reaxy-Rn: 3197774
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3197774&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: Beta hydroxy acids and derivatives Benzene and substituted derivatives Secondary alcohols Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Beta-hydroxy acid - Monocyclic benzene moiety - Benzenoid - Hydroxy acid - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Alcohol - Organooxygen compound - Aromatic alcohol - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - 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 - 3-hydroxy carboxylic acid

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

Chemical and Physical Properties

• Melt Point(°C): 94 °C
• Molecular Weight: 166.170 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 166.063 Da
• Monoisotopic Mass: 166.063 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 150.000
• 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