Methyl α-hydroxyisobutyrate - ≥98% , CAS No.2110-78-3

CAS: 2110-78-3 Cat. No.: M100572 Peso molecular: 118.13 Beilstein Registry Number: 1746607 Número EC: 218-301-2

GRADE & PURITY ≥98%

Synonyms

2-Hydroxyisobutyric Acid Methyl Ester | Methyl 2-Hydroxyisobutyrate

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

2-Hydroxyisobutyric Acid Methyl Ester | Methyl 2-Hydroxyisobutyrate

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504754895
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754895
• Sonrisas canónicas: CC(C)(C(=O)OC)O
• IUPAC Name: methyl 2-hydroxy-2-methylpropanoate
• InChIKey: XYVQFUJDGOBPQI-UHFFFAOYSA-N
• INCHI: 1S/C5H10O3/c1-5(2,7)4(6)8-3/h7H,1-3H3
• Isómeros SMILES: CC(C)(C(=O)OC)O
• WGK Alemania: 3
• Número ONU: 1993
• Peso molecular: 118.13
• Beilstein: 1746607
• Reaxy-Rn: 1746607
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1746607&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Not available
• Direct Parent: Tertiary alcohols
• Alternative Parents: Methyl esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Methyl ester - Tertiary alcohol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aliphatic acyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Índice de refracción: 1.411
• Punto de inflamación (°F): 107.6 °F
• Punto de inflamación (°C): 41℃
• Punto de ebullición (°C): 137°C
• Peso molecular: 118.130 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 118.063 Da
• Monoisotopic Mass: 118.063 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 95.800
• 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

Referencias

1. Chaonan Tao, Lincai Peng, Junhua Zhang, Liang He.  (2020)  Al-modified heteropolyacid facilitates alkyl levulinate production from cellulose and lignocellulosic biomass: Kinetics and mechanism studies.  FUEL PROCESSING TECHNOLOGY,      [PMID:] [10.1016/j.fuproc.2020.106709]