Α-hydroxyisobutyrate d'éthyle - ≥98% , CAS No.80-55-7

CAS: 80-55-7 Cat. No.: E111355 Formule: C₆H₁₂O₃ Poids moléculaire: 132.16 Beilstein Registry Number: 878308 Numéro CE: 201-290-3

GRADE & PURITY ≥98%

Synonyms

FT-0612617 | Q27288428 | EN300-105389 | NSC 4667 | alpha (ou beta) - Acide hydroxyisobutyrique, ester éthylique | Ethyl 2-hydroxy-2-méthylpropionate | Ethyl alpha -hydroxyisobutyrate | Acide 2-hydroxy-2-méthylpropionique ester éthylique | Acide 2-hydroxy-

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonymes

FT-0612617 | Q27288428 | EN300-105389 | NSC 4667 | alpha (ou beta) - Acide hydroxyisobutyrique, ester éthylique | Ethyl 2-hydroxy-2-méthylpropionate | Ethyl alpha -hydroxyisobutyrate | Acide 2-hydroxy-2-méthylpropionique ester éthylique | Acide 2-hydroxy-

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

FedEx DG Service

Pureté

≥98%

Noms et identifiants

• Pubchem Sid: 508808521
• Sourires canoniques: CCOC(=O)C(C)(C)O
• IUPAC Name: ethyl 2-hydroxy-2-methylpropanoate
• InChIKey: GFUIDHWFLMPAGY-UHFFFAOYSA-N
• INCHI: 1S/C6H12O3/c1-4-9-5(7)6(2,3)8/h8H,4H2,1-3H3
• Isomères SMILES: CCOC(=O)C(C)(C)O
• WGK Allemagne: 3
• RTECS: OD5672000
• Numéro ONU: 3272
• Poids moléculaire: 132.16
• Beilstein: 878308
• Reaxy-Rn: 878308
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=878308&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Alcohols and polyols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Not available
• Direct Parent: Tertiary alcohols
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tertiary alcohol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
• 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: 1.408
• Point d'éclair (°F): 105.8 °F
• Point d'éclair (°C): 41 °C
• Point d'ébullition (°C): 150°C
• Poids moléculaire: 132.160 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 132.079 Da
• Monoisotopic Mass: 132.079 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 107.000
• 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