Allyl Cyclohexanepropionate - ≥98% , CAS No.2705-87-5

CAS: 2705-87-5 Cat. No.: A117689 Fórmula: C₁₂H₂₀O₂ Peso molecular: 196.29 Número EC: 220-292-5

GRADE & PURITY ≥98%

Synonyms

2-Propenyl 3-cyclohexylpropanoate | ALLYL .BETA.-CYCLOHEXYLPROPIONATE | Propanoic acid, 3-cyclohexyl, 2-propenyl ester | Cyclohexanepropanoic acid, 2-propen-1-yl ester | Cyclohexanepropionic Acid Allyl Ester | ALLYL CYCLOHEXANEPROPIONATE [FCC] | 2-Propeny

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

2-Propenyl 3-cyclohexylpropanoate | ALLYL .BETA.-CYCLOHEXYLPROPIONATE | Propanoic acid, 3-cyclohexyl, 2-propenyl ester | Cyclohexanepropanoic acid, 2-propen-1-yl ester | Cyclohexanepropionic Acid Allyl Ester | ALLYL CYCLOHEXANEPROPIONATE [FCC] | 2-Propeny

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

488182404

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488182404

Sonrisas canónicas

C=CCOC(=O)CCC1CCCCC1

IUPAC Name

prop-2-enyl 3-cyclohexylpropanoate

InChIKey

TWXUTZNBHUWMKJ-UHFFFAOYSA-N

INCHI

1S/C12H20O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2,11H,1,3-10H2

Isómeros SMILES

C=CCOC(=O)CCC1CCCCC1

WGK Alemania

2

RTECS

GV6735000

Peso molecular

196.29

Reaxy-Rn

2254663

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2254663&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Fatty acid ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - 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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• External Descriptors: fatty acid ester

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

• Índice de refracción: 1.46
• Punto de inflamación (°F): 108 °C
• Punto de inflamación (°C): 108°C
• Punto de ebullición (°C): 91°C
• Peso molecular: 196.290 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 196.146 Da
• Monoisotopic Mass: 196.146 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 181.000
• 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