diethyl 3-hydroxyglutarate - ≥95%(GC) , CAS No.32328-03-3

CAS: 32328-03-3 Cat. No.: D135455 Formule: C₉H₁₆O₅ Poids moléculaire: 204.22 Beilstein Registry Number: 3(4)1149 Numéro CE: 250-992-6

GRADE & PURITY ≥95%(GC)

Synonyms

DTXSID10186061 | H10819 | AMY797 | Diethyl 3-hydroxyglutarate | tert-Butyl (2-oxiranylmethyl)carbamate | NSC 62681 | NSC62681 | NSC-62681 | D3196 | EN300-1588681 | Pentanedioic acid, 3-hydroxy-, diethyl ester | SCHEMBL1258369 | MFCD00009202 | OLLQYIBTJXUE

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

DTXSID10186061 | H10819 | AMY797 | Diethyl 3-hydroxyglutarate | tert-Butyl (2-oxiranylmethyl)carbamate | NSC 62681 | NSC62681 | NSC-62681 | D3196 | EN300-1588681 | Pentanedioic acid, 3-hydroxy-, diethyl ester | SCHEMBL1258369 | MFCD00009202 | OLLQYIBTJXUE

Spécifications et pureté

≥95%(GC)

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥95%(GC)

Noms et identifiants

• Pubchem Sid: 488186982
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186982
• Sourires canoniques: CCOC(=O)CC(CC(=O)OCC)O
• IUPAC Name: diethyl 3-hydroxypentanedioate
• InChIKey: OLLQYIBTJXUEEX-UHFFFAOYSA-N
• INCHI: 1S/C9H16O5/c1-3-13-8(11)5-7(10)6-9(12)14-4-2/h7,10H,3-6H2,1-2H3
• Isomères SMILES: CCOC(=O)CC(CC(=O)OCC)O
• WGK Allemagne: 3
• Poids moléculaire: 204.22
• Beilstein: 3(4)1149
• Reaxy-Rn: 1709448
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1709448&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Hydroxy acids and derivatives
      • Subclass Beta hydroxy acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Hydroxy acids and derivatives
• Subclass: Beta hydroxy acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta hydroxy acids and derivatives
• Alternative Parents: Fatty acid esters Dicarboxylic acids and derivatives Secondary alcohols Carboxylic acid esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Beta-hydroxy acid - Fatty acyl - Dicarboxylic acid or derivatives - Secondary alcohol - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as beta hydroxy acids and derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.
• 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

• Indice de réfraction: 1.44
• Point d'éclair (°F): 235.4 °F
• Point d'éclair (°C): 113 °C
• Point d'ébullition (°C): 107 °C/2 mmHg
• Poids moléculaire: 204.220 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 204.1 Da
• Monoisotopic Mass: 204.1 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 170.000
• 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