4-Hydroxycyclohexanecarboxylic Acid - ≥98%(GC), mixture of isomers , CAS No.17419-81-7

CAS: 17419-81-7 Cat. No.: H132286 分子式: C₇H₁₂O₃ 分子量: 144.17 EC番号: 680-048-2

グレード＆純度 ≥98%(GC), mixture of isomers

Synonyms

PD124080 | Cyclohexanecarboxylic acid, 4-hydroxy-, trans- | dimethyl amine HCl salt | HCFRWBBJISAZNK-UHFFFAOYSA- | 4-Hydroxycyclohexane carboxylic acid | CHEBI:89341 | cis-4-Hydroxycyclohexane carboxylic acid | 4-hydroxycyclohexane | H0960 | H1175 | SB110

Storage

Room temperature

Shipped In

Normal

仕様

同義語

PD124080 | Cyclohexanecarboxylic acid, 4-hydroxy-, trans- | dimethyl amine HCl salt | HCFRWBBJISAZNK-UHFFFAOYSA- | 4-Hydroxycyclohexane carboxylic acid | CHEBI:89341 | cis-4-Hydroxycyclohexane carboxylic acid | 4-hydroxycyclohexane | H0960 | H1175 | SB110

仕様と純度

≥98%(GC), mixture of isomers

保管条件

Room temperature

入荷

Normal

純度

≥98%(GC)

名前と識別子

パブケム・シド

508809739

カノニカル・スマイル

C1CC(CCC1C(=O)O)O

IUPAC Name

4-hydroxycyclohexane-1-carboxylic acid

InChIKey

HCFRWBBJISAZNK-UHFFFAOYSA-N

INCHI

1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)

異性体SMILES

C1CC(CCC1C(=O)O)O

分子量

144.17

Reaxy-Rn

2689806

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2689806&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 Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclohexanol - Cyclic alcohol - Monocarboxylic acid or derivatives - Carboxylic acid - 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

• 分子量: 144.170 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 144.079 Da
• Monoisotopic Mass: 144.079 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 125.000
• 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