Methyl 1-cyclohexene-1-carboxylate - ≥97% , CAS No.18448-47-0

CAS: 18448-47-0 Cat. No.: M168102 Peso molecular: 140.18 Número EC: 242-331-5

GRADE & PURITY ≥97%

Synonyms

Methyl 1-cyclohexene-1-carboxylate, >=97% | J-640331 | methyl cyclohexene-1-carboxylate | 1-(Methoxycarbonyl)-1-cyclohexene; Methyl 1-cyclohexene-1-carboxylate; Methyl 1-cyclohexenecarboxylate | 1-cyclohexene-1-carboxylic acid methyl ester | DS-18596 | DT

Storage

Room temperature

Shipped In

Normal

Descripción general

Methyl 1-cyclohexene-1-carboxylate was used in,diastereoselective synthesis of cis-1,2-dialkenylcyclopropanols,synthesis of methyl 7,7-dimethyl-9-oxo-1,3,4,4a,6,7,8,9,9b-decahydrodibenzo[b,d]furan-4a-carboxylate,synthesis of ethyl 7-oxo-7b,8,9,10,11,11a-hexahydro-7H-benzo[b]phenaleno[2,1-d]furan-11a-carboxylate.

Specifications

Sinónimos

Methyl 1-cyclohexene-1-carboxylate, >=97% | J-640331 | methyl cyclohexene-1-carboxylate | 1-(Methoxycarbonyl)-1-cyclohexene; Methyl 1-cyclohexene-1-carboxylate; Methyl 1-cyclohexenecarboxylate | 1-cyclohexene-1-carboxylic acid methyl ester | DS-18596 | DT

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488186431
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186431
• Sonrisas canónicas: COC(=O)C1=CCCCC1
• IUPAC Name: methyl cyclohexene-1-carboxylate
• InChIKey: KXPWRCPEMHIZGU-UHFFFAOYSA-N
• INCHI: 1S/C8H12O2/c1-10-8(9)7-5-3-2-4-6-7/h5H,2-4,6H2,1H3
• Isómeros SMILES: COC(=O)C1=CCCCC1
• WGK Alemania: 3
• Peso molecular: 140.18
• Reaxy-Rn: 1071971
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1071971&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 Alpha,beta-unsaturated carboxylic esters
            • Level7 Enoate esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid esters - Alpha,beta-unsaturated carboxylic esters
• Direct Parent: Enoate esters
• Alternative Parents: Methyl esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Enoate ester - 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 enoate esters. These are an alpha,beta-unsaturated carboxylic ester of general formula R1C(R2)=C(R3)C(=O)OR4 (R4= organyl compound) in which the ester C=O function is conjugated to a C=C double bond at the alpha,beta position.
• 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

• Solubilidad: Immiscible with water.
• Índice de refracción: 1.477
• Punto de inflamación (°F): 159.8 °F
• Punto de inflamación (°C): 71 °C
• Punto de ebullición (°C): 190-192 °C
• Peso molecular: 140.180 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 140.084 Da
• Monoisotopic Mass: 140.084 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 159.000
• 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