Cyelohexanecarboxylic acid - ≥99% , CAS No.98-89-5

CAS: 98-89-5 Cat. No.: C110756 Formula: C₇H₁₂O₂ Molecular Weight: 128.17 Beilstein Registry Number: 970529 EC Number: 202-711-3

GRADE & PURITY ≥99%

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 |

Storage

Room temperature

Shipped In

Normal

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

≥99%

Biochemical and Physiological Mechanisms

Cyclohexanecarboxylic acid undergoes microbial degradation by a strain of Antherobacter to form para-hydroxybenzoic acid. Cyclohexanecarboxylic acid undergoes aromatization and converts to Hippuric acid in rat liver extracts in vitro. Cyclohexanecarboxyli

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

Pubchem Sid

504751336

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751336

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

• Solubility: H2O: soluble 0.201g in 100g at 15 °C;organic solvents: soluble
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥99% 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 98-89-5, the molecular formula is C7H12O2, and the molecular weight is 128.17 g/mol. InChIKey NZNMSOFKMUBTKW-UHFFFAOYSA-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.