Butanedioic acid, hydroxy-, 4-(phenylmethyl) ester, (S)- - ≥98% , CAS No.66178-06-1

CAS: 66178-06-1 Cat. No.: B940743 Formula: C₁₁H₁₂O₅ Peso molecolare: 224.210

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥98%

Nomi e identificatori

Sorrisi canonici

C1=CC=C(C=C1)COC(=O)C[C@@H](C(=O)O)O

IUPAC Name

(2S)-2-hydroxy-4-oxo-4-phenylmethoxybutanoic acid

InChIKey

IBFHVVYOZSCYNN-VIFPVBQESA-N

INCHI

1S/C11H12O5/c12-9(11(14)15)6-10(13)16-7-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,14,15)/t9-/m0/s1

Peso molecolare

224.210

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Fatty acid esters Beta hydroxy acids and derivatives Dicarboxylic acids and derivatives Alpha hydroxy acids and derivatives Secondary alcohols Carboxylic acid esters Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyloxycarbonyl - Beta-hydroxy acid - Fatty acid ester - Alpha-hydroxy acid - Dicarboxylic acid or derivatives - Hydroxy acid - Fatty acyl - Carboxylic acid ester - Secondary alcohol - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Alcohol - Carbonyl group - Organic oxide - Organooxygen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 224.210 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 224.068 Da
• Monoisotopic Mass: 224.068 Da
• Topological Polar Surface Area: 83.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 245.000
• 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