Ethyl 2-(1-hydroxy-4-oxocyclohexyl)acetate - ≥97% , CAS No.81053-18-1

CAS: 81053-18-1 Cat. No.: E195147 Peso molecular: 200.23

GRADE & PURITY ≥97%

Synonyms

Ethyl2-(1-hydroxy-4-oxocyclohexyl)acetate | Ethyl (1-hydroxy-4-oxocyclohexyl)acetate | Ethyl 2-(1-hydroxy-4-oxocyclohexyl)acetate | AKOS016006595 | C76594 | MFCD17215149 | FT-0730420 | DS-18417 | SCHEMBL23896804 | DTXSID90669827

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Ethyl2-(1-hydroxy-4-oxocyclohexyl)acetate | Ethyl (1-hydroxy-4-oxocyclohexyl)acetate | Ethyl 2-(1-hydroxy-4-oxocyclohexyl)acetate | AKOS016006595 | C76594 | MFCD17215149 | FT-0730420 | DS-18417 | SCHEMBL23896804 | DTXSID90669827

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)CC1(CCC(=O)CC1)O
• IUPAC Name: ethyl 2-(1-hydroxy-4-oxocyclohexyl)acetate
• InChIKey: TXSPYNSGSUBIQZ-UHFFFAOYSA-N
• INCHI: 1S/C10H16O4/c1-2-14-9(12)7-10(13)5-3-8(11)4-6-10/h13H,2-7H2,1H3
• Isómeros SMILES: CCOC(=O)CC1(CCC(=O)CC1)O
• Peso molecular: 200.23
• Reaxy-Rn: 8143094
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8143094&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Alcohols and polyols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Not available
• Direct Parent: Tertiary alcohols
• Alternative Parents: Cyclic ketones Cyclic alcohols and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Tertiary alcohol - Cyclic alcohol - Cyclic ketone - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aliphatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
• 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

Propiedades químicas y físicas

• Peso molecular: 200.230 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 200.105 Da
• Monoisotopic Mass: 200.105 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 224.000
• 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