Cyclobutoic Acid - ≥95% , CAS No.17692-20-5

CAS: 17692-20-5 Cat. No.: C1049755 分子式: C₁₀H₁₈O₃ 分子量: 186.250

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

• カノニカル・スマイル: CC(CC(=O)O)(C1CCCCC1)O
• IUPAC Name: 3-cyclohexyl-3-hydroxybutanoic acid
• InChIKey: MFERNRNDCJFIAS-UHFFFAOYSA-N
• INCHI: 1S/C10H18O3/c1-10(13,7-9(11)12)8-5-3-2-4-6-8/h8,13H,2-7H2,1H3,(H,11,12)
• 分子量: 186.250

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Carbocyclic fatty acids
• Alternative Parents: Short-chain hydroxy acids and derivatives Methyl-branched fatty acids Hydroxy fatty acids Tertiary alcohols Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Carbocyclic fatty acid - Branched fatty acid - Hydroxy fatty acid - Methyl-branched fatty acid - Short-chain hydroxy acid - Tertiary alcohol - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Alcohol - Carbonyl group - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Aliphatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as carbocyclic fatty acids. These are fatty acids containing a carbocyclic 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: 186.250 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 186.126 Da
• Monoisotopic Mass: 186.126 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 185.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1