Cyclohexanecarboxylic acid ethyl ester - ≥97% , CAS No.3289-28-9

CAS: 3289-28-9 Cat. No.: C349171 Formule: C₉H₁₆O₂ Poids moléculaire: 156.22 Numéro CE: 221-945-7

QUALITÉ & PURETÉ ≥97%

Synonyms

ethyl 4-cyclohexanecarboxylate|ethyl cyclohexanoate|2-ethoxycarbonylcyclohexane|Ethyl cyclohexanecarboxylate|cyclohexanecarboxylic acid ethyl ester|Ethyl cyclohexylmethanoate|Ethoxycarbonylcyclohexane|ethyl cyclohexyl-carboxylate|ethyl cyclohexane carboxylate|Ethyl cylcohexanecarboxylate|Ethyl cyclohexylformate|ethyl 2-cyclohexanecarboxylate|4-ethoxycarbonylcyclohexane|cyclohexane carboxylic acid ethyl ester|CYCLOHEXANECARBOXYLIC ACID, ETHYL ESTER|Ethyl hexahydrobenzoate|ETHYL CYCLOHEXANECARBOXYLATE [FHFI]|Ethyl cyclohexanocarboxylate

Storage

Room temperature

Shipped In

Normal

Spécifications

Synonymes

ethyl 4-cyclohexanecarboxylate | ethyl cyclohexanoate | 2-ethoxycarbonylcyclohexane | Ethyl cyclohexanecarboxylate | cyclohexanecarboxylic acid ethyl ester | Ethyl cyclohexylmethanoate | Ethoxycarbonylcyclohexane | ethyl cyclohexyl-carboxylate | ethyl cyclohexane carboxylate | Ethyl cylcohexanecarboxylate | Ethyl cyclohexylformate | ethyl Afficher plus

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

Pubchem Sid

504752897

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752897

Sourires canoniques

CCOC(=O)C1CCCCC1

IUPAC Name

ethyl cyclohexanecarboxylate

InChIKey

JJOYCHKVKWDMEA-UHFFFAOYSA-N

INCHI

1S/C9H16O2/c1-2-11-9(10)8-6-4-3-5-7-8/h8H,2-7H2,1H3

Isomères SMILES

CCOC(=O)C1CCCCC1

Poids moléculaire

156.22

Reaxy-Rn

2042698

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2042698&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acid esters
• Alternative Parents: Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Carboxylic acid 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 carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester 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

• Point d'ébullition (°C): 194-196° C
• Poids moléculaire: 156.220 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 156.115 Da
• Monoisotopic Mass: 156.115 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 126.000
• 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