Methyl cyclohexanecarboxylate - ≥98%(GC) , CAS No.4630-82-4

CAS: 4630-82-4 Cat. No.: M138876 Peso molecular: 142.2 Beilstein Registry Number: 9(3)16 Número EC: 225-050-2

GRADE & PURITY ≥98%(GC)

Synonyms

methyl cyclohexancarboxylate | Methyl hexahydrobenzoate | BRN 1306359 | FEMA 3568 | CyclohexanecarboxylicAcidMethylEster-d11 | Methyl cyclohexylcarboxylate | Methyl cyclohexylformate | METHYL CYCLOHEXANECARBOXYLATE [FHFI] | vanilla carboxylate | c-C6H11CO

Storage

Room temperature

Shipped In

Normal

Descripción general

It may be used in chemical synthesis studies.

Specifications

Sinónimos

methyl cyclohexancarboxylate | Methyl hexahydrobenzoate | BRN 1306359 | FEMA 3568 | CyclohexanecarboxylicAcidMethylEster-d11 | Methyl cyclohexylcarboxylate | Methyl cyclohexylformate | METHYL CYCLOHEXANECARBOXYLATE [FHFI] | vanilla carboxylate | c-C6H11CO

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 488182641
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182641
• Sonrisas canónicas: COC(=O)C1CCCCC1
• IUPAC Name: methyl cyclohexanecarboxylate
• InChIKey: ZQWPRMPSCMSAJU-UHFFFAOYSA-N
• INCHI: 1S/C8H14O2/c1-10-8(9)7-5-3-2-4-6-7/h7H,2-6H2,1H3
• Isómeros SMILES: COC(=O)C1CCCCC1
• WGK Alemania: 2
• RTECS: GU8599000
• Número ONU: 3272
• Grupo de embalaje: III
• Peso molecular: 142.2
• Beilstein: 9(3)16
• Reaxy-Rn: 1306359
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1306359&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 homomonocyclic compounds
• Substituents: Methyl ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic 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

Propiedades químicas y físicas

• Índice de refracción: 1.443
• Punto de inflamación (°F): 140 °F
• Punto de inflamación (°C): 60 °C
• Punto de ebullición (°C): 183 °C
• Peso molecular: 142.200 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 142.099 Da
• Monoisotopic Mass: 142.099 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 114.000
• 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