(R)-2-Hydroxy-4-phenylbutyric Acid - ≥98% , CAS No.29678-81-7

CAS: 29678-81-7 Cat. No.: R160938 Molecular Weight: 180.2 EC Number: 608-394-1 PubChem CID: 2759328

GRADE & PURITY ≥98%

Synonyms

(2R)-2-hydroxy-4-phenylbutanoic acid | (2R)-2-Hydroxy-4-phenyl-butanoic acid | DS-12571 | D-(-)-Benzyllactic acid | (alphaR)-Hydroxy-benzenebutanoic Acid | DTXSID40952135 | MFCD00192219 | AM20060598 | J-017597 | JNJCEALGCZSIGB-SECBINFHSA-N | BENZENEBUTANO

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(2R)-2-hydroxy-4-phenylbutanoic acid | (2R)-2-Hydroxy-4-phenyl-butanoic acid | DS-12571 | D-(-)-Benzyllactic acid | (alphaR)-Hydroxy-benzenebutanoic Acid | DTXSID40952135 | MFCD00192219 | AM20060598 | J-017597 | JNJCEALGCZSIGB-SECBINFHSA-N | BENZENEBUTANO

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488193131
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193131
• Canonical Smiles: C1=CC=C(C=C1)CCC(C(=O)O)O
• IUPAC Name: (2R)-2-hydroxy-4-phenylbutanoic acid
• InChIKey: JNJCEALGCZSIGB-SECBINFHSA-N
• INCHI: 1S/C10H12O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,12,13)/t9-/m1/s1
• Isomeric SMILES: C1=CC=C(C=C1)CC[C@H](C(=O)O)O
• WGK Germany: 3
• PubChem CID: 2759328
• Molecular Weight: 180.2
• Reaxy-Rn: 3201296

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Monosaccharides Alpha hydroxy acids and derivatives Secondary alcohols Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monosaccharide - Hydroxy acid - Monocyclic benzene moiety - Alpha-hydroxy acid - Secondary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Specific Rotation[α]: -7.0 to -10.0 deg(C=1, EtOH)
• Melt Point(°C): 115.0 - 119.0 ℃
• Molecular Weight: 180.200 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 180.079 Da
• Monoisotopic Mass: 180.079 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 162.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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