Cyclohexyl cyclohexanecarboxylate - ≥95% , CAS No.15840-96-7

CAS: 15840-96-7 Cat. No.: C181803 Formula: C₁₃H₂₂O₂ Molecular Weight: 210.31

GRADE & PURITY ≥95%

Synonyms

CyclohexylCyclohexanecarboxylate|Cyclohexyl cyclohexanecarboxylate #|cyclohexyl cyclohexanoate|Cyclohexyl cyclohexanecarboxylate|Cyclohexanecarboxylic acid, cyclohexyl ester

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

CyclohexylCyclohexanecarboxylate | Cyclohexyl cyclohexanecarboxylate # | cyclohexyl cyclohexanoate | Cyclohexyl cyclohexanecarboxylate | Cyclohexanecarboxylic acid, cyclohexyl ester

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

Pubchem Sid

528773255

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528773255

Canonical Smiles

C1CCC(CC1)C(=O)OC2CCCCC2

IUPAC Name

cyclohexyl cyclohexanecarboxylate

InChIKey

VJCWGXGMXAVKJU-UHFFFAOYSA-N

INCHI

1S/C13H22O2/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h11-12H,1-10H2

Isomeric SMILES

C1CCC(CC1)C(=O)OC2CCCCC2

Molecular Weight

210.31

Reaxy-Rn

2048659

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2048659&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: 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

Chemical and Physical Properties

• Molecular Weight: 210.310 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 210.162 Da
• Monoisotopic Mass: 210.162 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 201.000
• 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