Ethyl 4-hydroxycyclohexanecarboxylate - ≥97%, mixture of cis and trans , CAS No.17159-80-7

CAS: 17159-80-7 Cat. No.: E102127 Fórmula: HOC₆H₁₀CO₂C₂H₅ Peso molecular: 172.22 Número CE: 241-215-1

GRAU & PUREZA ≥97%, mixture of cis and trans

Synonyms

Not available;trans-Ethyl 4-hydroxycyclohexanecarboxylate | SCHEMBL241638 | EINECS 241-215-1 | Ethyl 4-hydroxycyclohexanecarboxylate, cis + trans | DTXSID90169135 | ethyl-4-hydroxycyclohexanecarboxylate | Ethyl4-hydroxycyclohexanecarboxylate | Silane, cyc

Storage

Room temperature

Shipped In

Normal

Especificações

Sinónimos

Not available;trans-Ethyl 4-hydroxycyclohexanecarboxylate | SCHEMBL241638 | EINECS 241-215-1 | Ethyl 4-hydroxycyclohexanecarboxylate, cis + trans | DTXSID90169135 | ethyl-4-hydroxycyclohexanecarboxylate | Ethyl4-hydroxycyclohexanecarboxylate | Silane, cyc

Especificações e pureza

≥97%, mixture of cis and trans

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥97%

Nomes e identificadores

Pubchem Sid

488186382

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488186382

Sorrisos canónicos

CCOC(=O)C1CCC(CC1)O

IUPAC Name

ethyl 4-hydroxycyclohexane-1-carboxylate

InChIKey

BZKQJSLASWRDNE-UHFFFAOYSA-N

INCHI

1S/C9H16O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h7-8,10H,2-6H2,1H3

SMILES isoméricas

CCOC(=O)C1CCC(CC1)O

WGK Alemanha

3

Peso molecular

172.22

Reaxy-Rn

1636885

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1636885&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Alcohols and polyols
        • Level5 Secondary alcohols
          • Level6 Cyclohexanols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Secondary alcohols
• Direct Parent: Cyclohexanols
• Alternative Parents: Cyclic alcohols and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclohexanol - Cyclic alcohol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aliphatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as cyclohexanols. These are compounds containing an alcohol group attached to a cyclohexane ring.
• 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

Propriedades químicas e físicas

• Índice de refração: 1.466
• Ponto de inflamação (°F): 235.4 °F
• Ponto de inflamação (°C): >110
• Ponto de ebulição (°C): 127-134°C
• Peso molecular: 172.220 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 172.11 Da
• Monoisotopic Mass: 172.11 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 148.000
• 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