Ethyl 3-hydroxycyclohexanecarboxylate - ≥98%(mixture of isomers) , CAS No.94160-25-5

CAS: 94160-25-5 Cat. No.: E472677 分子式: C₉H₁₆O₃ 分子量: 172.22

GRADE & PURITY ≥98%(mixture of isomers)

Synonyms

SB23091 | A916752 | Ethyl3-hydroxycyclohexanecarboxylate | BGAOLPQGOBDXBH-UHFFFAOYSA-N | Ethyl 3-hydroxycyclohexanecarboxylate | ETHYL 3-HYDROXY-CYCLOHEXANECARBOXYLATE | SB23090 | SY343919 | EINECS 303-308-6 | ethyl 3-hydroxycyclohexane-1-carboxylate | DT

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

同義語

SB23091 | A916752 | Ethyl3-hydroxycyclohexanecarboxylate | BGAOLPQGOBDXBH-UHFFFAOYSA-N | Ethyl 3-hydroxycyclohexanecarboxylate | ETHYL 3-HYDROXY-CYCLOHEXANECARBOXYLATE | SB23090 | SY343919 | EINECS 303-308-6 | ethyl 3-hydroxycyclohexane-1-carboxylate | DT

仕様と純度

≥98%(mixture of isomers)

保管条件

Store at 2-8°C

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98%(mixture of isomers)

名前と識別子

• パブケム・シド: 528759221
• カノニカル・スマイル: CCOC(=O)C1CCCC(C1)O
• IUPAC Name: ethyl 3-hydroxycyclohexane-1-carboxylate
• InChIKey: BGAOLPQGOBDXBH-UHFFFAOYSA-N
• INCHI: 1S/C9H16O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h7-8,10H,2-6H2,1H3
• 異性体SMILES: CCOC(=O)C1CCCC(C1)O
• WGKドイツ: 3
• 分子量: 172.22
• Reaxy-Rn: 3197147
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3197147&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 引火点（°F）: >230 °F
• 引火点（°C）: >110 °C
• 分子量: 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: 156.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1