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

CAS: 3289-28-9 Cat. No.: C349171 Formula: C₉H₁₆O₂ Peso molecolare: 156.22 Numero EC: 221-945-7

GRADE & PURITY ≥97%

Synonyms

ethyl 4-cyclohexanecarboxylate | ethyl cyclohexanoate | 2-ethoxycarbonylcyclohexane | A821497 | AKOS005255069 | 4-09-00-00018 (Beilstein Handbook Reference) | EN300-155929 | FEMA No. 3544 | DTXSID7062958 | NSC5298 | NSC-5298 | Ethyl cyclohexanecarboxylate

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

ethyl 4-cyclohexanecarboxylate | ethyl cyclohexanoate | 2-ethoxycarbonylcyclohexane | A821497 | AKOS005255069 | 4-09-00-00018 (Beilstein Handbook Reference) | EN300-155929 | FEMA No. 3544 | DTXSID7062958 | NSC5298 | NSC-5298 | Ethyl cyclohexanecarboxylate

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥97%

Nomi e identificatori

• Pubchem Sid: 504752897
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752897
• Sorrisi canonici: 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
• Isomeri SMILES: CCOC(=O)C1CCCCC1
• Peso molecolare: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Punto di ebollizione (°C): 194-196° C
• Peso molecolare: 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