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

CAS: 17159-80-7 Cat. No.: E102127 분자식: HOC₆H₁₀CO₂C₂H₅ 분자량: 172.22 EC 번호: 241-215-1

등급 & 순도 ≥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

사양

동의어

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

사양 및 순도

≥97%, mixture of cis and trans

보관 조건

Room temperature

배송

Normal

순수함

≥97%

이름과 식별자

Pubchem Sid

488186382

Pubchem Sid Url

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

정식 스마일

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

이성체 SMILES

CCOC(=O)C1CCC(CC1)O

WGK 독일

3

분자량

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
    • 분류 Organooxygen compounds
      • Subclass Alcohols and polyols
        • Level5 Secondary alcohols
          • Level6 Cyclohexanols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 굴절률: 1.466
• 발화점(°F): 235.4 °F
• 발화점(°C): >110
• 끓는점(°C): 127-134°C
• 분자량: 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