Cyclohexanecarboxylic acid - analytical standard , CAS No.98-89-5

CAS: 98-89-5 Cat. No.: C396975 Molecular Weight: 128.17 Beilstein Registry Number: 970529 EC Number: 202-711-3

GRADE & PURITY Analytical standard

Synonyms

Cyclohexanecarboxylic acid, 98% | AI3-01854 | AKOS000119768 | F2191-0111 | CHEBI:36096 | CYCLOHEXANECARBOXYLIC ACID [MI] | L-N-METHYLEPHEDRINEHYDROCHLORIDE | 3,4-dichloro-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]benzamide | DTXSID8059180 | NSC452 |

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Overview

General description：

Cyclohexanecarboxylic acid, the saturated analog of benzoic acid, is categorized under the family of volatile organic compounds (VOCs). It is typically used as a flavoring ingredient.

application：

Cyclohexanecarboxylic acid may be used as an analytical standard for the determination of the analyte in wine and other alcoholic beverages, edible salts and high-salinity foods, and ethanolic extract of Centella asiatica by various analytical techniques.

Specifications

Synonyms

Cyclohexanecarboxylic acid, 98% | AI3-01854 | AKOS000119768 | F2191-0111 | CHEBI:36096 | CYCLOHEXANECARBOXYLIC ACID [MI] | L-N-METHYLEPHEDRINEHYDROCHLORIDE | 3, 4-dichloro-N-methyl-N-[(1R, 2R)-2-pyrrolidin-1-ylcyclohexyl]benzamide | DTXSID8059180 | NSC452 |

Specifications & Purity

analytical standard

Shipped In

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Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: C1CCC(CC1)C(=O)O
• IUPAC Name: cyclohexanecarboxylic acid
• InChIKey: NZNMSOFKMUBTKW-UHFFFAOYSA-N
• INCHI: 1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)
• Isomeric SMILES: C1CCC(CC1)C(=O)O
• WGK Germany: 2
• RTECS: GU8370000
• Molecular Weight: 128.17
• Beilstein: 970529
• Reaxy-Rn: 970529
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=970529&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acids
• Alternative Parents: Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Monocarboxylic acid or derivatives - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as carboxylic acids. These are compounds containing a carboxylic acid group with the formula -C(=O)OH.
• External Descriptors: monocarboxylic acid

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

Chemical and Physical Properties

• Freezing Point(°C): 27 °C
• Refractive Index: 1.453
• Flash Point(°C): ＞112℃
• Boil Point(°C): 232.5°C
• Melt Point(°C): 30-32°C
• Molecular Weight: 128.169 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 128.084 Da
• Monoisotopic Mass: 128.084 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 103.000
• 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

References

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