ethyl cis-3-hydroxycyclohexanecarboxylate - ≥97% , CAS No.1680213-12-0

CAS: 1680213-12-0 Cat. No.: E630178 分子式: C₉H₁₆O₃ 分子量: 172.22

GRADE & PURITY ≥97%

Synonyms

ethyl (1S,3R)-3-hydroxycyclohexanecarboxylate | 2165752-83-8 | ethyl (1S,3R)-rel-3-hydroxycyclohexane-1-carboxylate | 1680213-12-0 | (1S,3R)-Ethyl 3-hydroxycyclohexanecarboxylate | ethyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate | SCHEMBL10188581 | MFCD3

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

ethyl (1S,3R)-3-hydroxycyclohexanecarboxylate | 2165752-83-8 | ethyl (1S,3R)-rel-3-hydroxycyclohexane-1-carboxylate | 1680213-12-0 | (1S,3R)-Ethyl 3-hydroxycyclohexanecarboxylate | ethyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate | SCHEMBL10188581 | MFCD3

仕様と純度

≥97%

保管条件

Room temperature

入荷

Normal

純度

≥97%

名前と識別子

• カノニカル・スマイル: CCOC(=O)C1CCCC(C1)O
• IUPAC Name: ethyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
• InChIKey: BGAOLPQGOBDXBH-JGVFFNPUSA-N
• INCHI: 1S/C9H16O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h7-8,10H,2-6H2,1H3/t7-,8+/m0/s1
• 異性体SMILES: CCOC(=O)[C@H]1CCC[C@H](C1)O
• 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: Fatty acid esters Cyclic alcohols and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Fatty acid ester - Cyclohexanol - Fatty acyl - Cyclic alcohol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - 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

• 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: 2
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1680213-12-0, the molecular formula is C9H16O3, and the molecular weight is 172.22 g/mol. InChIKey BGAOLPQGOBDXBH-JGVFFNPUSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.