Methyl Pivalate - ≥98%(GC) , CAS No.598-98-1

CAS: 598-98-1 Cat. No.: M157979 Fórmula: C₆H₁₂O₂ Peso molecular: 116.16 Beilstein Registry Number: 1744140 Número EC: 209-959-1

GRADE & PURITY ≥98%(GC)

Synonyms

FT-0676041 | DTXCID607234 | SCHEMBL15139 | CAS-598-98-1 | EINECS 209-959-1 | Tox21_200448 | AKOS009157158 | NCGC00248622-01 | P0462 | InChI=1/C6H12O2/c1-6(2,3)5(7)8-4/h1-4H | Methyl pivalate, analytical standard | BFX9W386OX | methyl pivaloate | Pivalic a

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Sinónimos

FT-0676041 | DTXCID607234 | SCHEMBL15139 | CAS-598-98-1 | EINECS 209-959-1 | Tox21_200448 | AKOS009157158 | NCGC00248622-01 | P0462 | InChI=1/C6H12O2/c1-6(2,3)5(7)8-4/h1-4H | Methyl pivalate, analytical standard | BFX9W386OX | methyl pivaloate | Pivalic a

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

FedEx DG Service

Pureza

≥98%(GC)

Nombres e identificadores

Pubchem Sid

488184196

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488184196

Sonrisas canónicas

CC(C)(C)C(=O)OC

IUPAC Name

methyl 2,2-dimethylpropanoate

InChIKey

CNMFHDIDIMZHKY-UHFFFAOYSA-N

INCHI

1S/C6H12O2/c1-6(2,3)5(7)8-4/h1-4H3

Isómeros SMILES

CC(C)(C)C(=O)OC

WGK Alemania

1

Peso molecular

116.16

Beilstein

1744140

Reaxy-Rn

1744141

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1744141&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid esters
          • Level6 Methyl esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid esters
• Direct Parent: Methyl esters
• Alternative Parents: Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Methyl ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl 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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Insoluble in water; Soluble in Ether,Alcohol
• Índice de refracción: 1.39
• Punto de inflamación (°F): 44.6 °F
• Punto de inflamación (°C): 7 °C
• Punto de ebullición (°C): 102 °C
• Peso molecular: 116.160 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 116.084 Da
• Monoisotopic Mass: 116.084 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 89.200
• 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