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

CAS: 4630-82-4 Cat. No.: M138876 Formule: C₆H₁₁CO₂CH₃ Poids moléculaire: 142.2 Beilstein Registry Number: 9(3)16 Numéro CE: 225-050-2

QUALITÉ & PURETÉ ≥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

Vue d’ensemble

It may be used in chemical synthesis studies.

Spécifications

Synonymes

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

Spécifications et pureté

≥98%(GC)

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%(GC)

Noms et identifiants

Pubchem Sid

488182641

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488182641

Sourires canoniques

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

Isomères SMILES

COC(=O)C1CCCCC1

WGK Allemagne

2

RTECS

GU8599000

Numéro ONU

3272

Groupe d'emballage

III

Poids moléculaire

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
    • Classe Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid esters
          • Level6 Methyl esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: 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
• Description: 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

Propriétés chimiques et physiques

• Indice de réfraction: 1.443
• Point d'éclair (°F): 140 °F
• Point d'éclair (°C): 60 °C
• Point d'ébullition (°C): 183 °C
• Poids moléculaire: 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

Foire aux questions

How should this product be stored?

Store at room temperature.

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.