4-Methylcyclohexanecarboxylic Acid (cis- and trans- mixture) - ≥98% , CAS No.4331-54-8

CAS: 4331-54-8 Cat. No.: M158294 Molecular Weight: 142.2 Beilstein Registry Number: 9(1)10 EC Number: 224-369-4

GRADE & PURITY ≥98%

Synonyms

EN300-92156 | FT-0600623 | 4-Methyl-1-cyclohexanecarboxylic acid, 99% | QTDXSEZXAPHVBI-LJGSYFOKSA-N | trans-4-Methyl-1-cyclohexanecarboxylic acid, 98% | AC-18445 | M7DSK28350 | Q27283584 | STK286091 | (1r,4r)-4-methylcyclohexane-1-carboxylic acid | 4-METH

Storage

Room temperature

Shipped In

Normal

Overview

Application

4-Methyl-1-cyclohexanecarboxylic acid was used to investigate the palladium core-porous silica shell-nanoparticles catalyzed hydrogenation of 4-carboxybenzaldehyde (4-CBA) to p-toluic acid. It was also used in the synthesis of substituted cyclohexyl carbonyl chlorides.

Specifications

Synonyms

EN300-92156 | FT-0600623 | 4-Methyl-1-cyclohexanecarboxylic acid, 99% | QTDXSEZXAPHVBI-LJGSYFOKSA-N | trans-4-Methyl-1-cyclohexanecarboxylic acid, 98% | AC-18445 | M7DSK28350 | Q27283584 | STK286091 | (1r, 4r)-4-methylcyclohexane-1-carboxylic acid | 4-METH

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488182614
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182614
• Canonical Smiles: CC1CCC(CC1)C(=O)O
• IUPAC Name: 4-methylcyclohexane-1-carboxylic acid
• InChIKey: QTDXSEZXAPHVBI-UHFFFAOYSA-N
• INCHI: 1S/C8H14O2/c1-6-2-4-7(5-3-6)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)
• Isomeric SMILES: CC1CCC(CC1)C(=O)O
• WGK Germany: 2
• Molecular Weight: 142.2
• Beilstein: 9(1)10
• Reaxy-Rn: 2041235
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2041235&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: 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

Chemical and Physical Properties

• Refractive Index: 1.46
• Flash Point(°F): >235.4 °F
• Flash Point(°C): >113 °C
• Boil Point(°C): 140 °C/20 mmHg
• Molecular Weight: 142.200 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 142.099 Da
• Monoisotopic Mass: 142.099 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 123.000
• 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