1-Cyclohexene-1-carboxylic acid - ≥97% , CAS No.636-82-8

CAS: 636-82-8 Cat. No.: C106976 Molecular Weight: 126.15 EC Number: 628-298-3

GRADE & PURITY ≥97%

Synonyms

EN300-95569 | 1-Cyclohexenecarboxylic acid | 1-Cyclohexene-1-carboxylic acid, 97% | CHEBI:29565 | DTXSID20212981 | AKOS006221240 | Cyclohex-1-enecarboxylic acid | FT-0607669 | 2,3,4,5=Tetrahydrobenzoic acid | MFCD00001545 | 1_Cyclohexene_1_carboxylicAcid

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

EN300-95569 | 1-Cyclohexenecarboxylic acid | 1-Cyclohexene-1-carboxylic acid, 97% | CHEBI:29565 | DTXSID20212981 | AKOS006221240 | Cyclohex-1-enecarboxylic acid | FT-0607669 | 2, 3, 4, 5=Tetrahydrobenzoic acid | MFCD00001545 | 1_Cyclohexene_1_carboxylicAcid

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504754398
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754398
• Canonical Smiles: C1CCC(=CC1)C(=O)O
• IUPAC Name: cyclohexene-1-carboxylic acid
• InChIKey: NMEZJSDUZQOPFE-UHFFFAOYSA-N
• INCHI: 1S/C7H10O2/c8-7(9)6-4-2-1-3-5-6/h4H,1-3,5H2,(H,8,9)
• Isomeric SMILES: C1CCC(=CC1)C(=O)O
• WGK Germany: 3
• UN Number: 3265
• Molecular Weight: 126.15
• Reaxy-Rn: 1905520
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1905520&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: carboxylic 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water (0.7 g/L at 20°C).
• Sensitivity: air sensitive
• Freezing Point(°C): 37 °C
• Refractive Index: 1.5
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 133-135°C
• Melt Point(°C): 35-39°C
• Molecular Weight: 126.150 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 126.068 Da
• Monoisotopic Mass: 126.068 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 147.000
• 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