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

CAS: 17159-80-7 Cat. No.: E102127 Summenformel: HOC₆H₁₀CO₂C₂H₅ Molekulargewicht: 172.22 EG-Nummer: 241-215-1

QUALITÄT & REINHEIT ≥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

Spezifikationen

Synonyme

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

Spezifikationen & Reinheit

≥97%, mixture of cis and trans

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

Pubchem Sid

488186382

Pubchem Sid Url

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

Kanonisches Lächeln

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

Isomere SMILES

CCOC(=O)C1CCC(CC1)O

WGK Deutschland

3

Molekulargewicht

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
    • Klasse Organooxygen compounds
      • Subclass Alcohols and polyols
        • Ebene5 Secondary alcohols
          • Ebene6 Cyclohexanols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Brechungsindex: 1.466
• Flammpunkt (°F): 235.4 °F
• Flammpunkt (°C): >110
• Siedepunkt (°C): 127-134°C
• Molekulargewicht: 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