2,3-Dihydroxypropyl 4-hydroxybenzoate - ≥95% , CAS No.93778-15-5

CAS: 93778-15-5 Cat. No.: D1347893 Formule: C₁₀H₁₂O₅ Poids moléculaire: 212.2 Numéro CE: 298-149-1

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Type d'action

INHIBITOR

Pureté

≥95%

Noms et identifiants

• Sourires canoniques: C1=CC(=CC=C1C(=O)OCC(CO)O)O
• IUPAC Name: 2,3-dihydroxypropyl 4-hydroxybenzoate
• InChIKey: BJLWPNKOAQTBGT-UHFFFAOYSA-N
• INCHI: 1S/C10H12O5/c11-5-9(13)6-15-10(14)7-1-3-8(12)4-2-7/h1-4,9,11-13H,5-6H2
• Poids moléculaire: 212.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acid esters
          • Level6 p-Hydroxybenzoic acid esters
            • Level7 p-Hydroxybenzoic acid alkyl esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters - p-Hydroxybenzoic acid esters
• Direct Parent: p-Hydroxybenzoic acid alkyl esters
• Alternative Parents: Benzoyl derivatives Glycerolipids 1-hydroxy-2-unsubstituted benzenoids Secondary alcohols Carboxylic acid esters 1,2-diols Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-hydroxybenzoic acid alkyl ester - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Glycerolipid - Phenol - 1,2-diol - Secondary alcohol - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Primary alcohol - Hydrocarbon derivative - Organic oxide - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl 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

Propriétés chimiques et physiques

• Poids moléculaire: 212.200 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 212.068 Da
• Monoisotopic Mass: 212.068 Da
• Topological Polar Surface Area: 87.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 198.000
• 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