methyl 4-cyanocyclohexanecarboxylate - ≥97% , CAS No.32529-82-1

CAS: 32529-82-1 Cat. No.: M633609 Formule: C₉H₁₃NO₂ Poids moléculaire: 167.2 PubChem CID: 11389613

GRADE & PURITY ≥97%

Synonyms

PB42546 | PS-16487 | SCHEMBL20002741 | CKMQWNDVUWBSKV-UHFFFAOYSA-N | CKMQWNDVUWBSKV-ZKCHVHJHSA-N | methyl (1r,4r)-4-cyanocyclohexane-1-carboxylate | SCHEMBL442253 | AKOS030629407 | Methyl trans-4-cyanocyclohexanecarboxylate | AS-62615 | DTXSID80464303 | S

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

PB42546 | PS-16487 | SCHEMBL20002741 | CKMQWNDVUWBSKV-UHFFFAOYSA-N | CKMQWNDVUWBSKV-ZKCHVHJHSA-N | methyl (1r,4r)-4-cyanocyclohexane-1-carboxylate | SCHEMBL442253 | AKOS030629407 | Methyl trans-4-cyanocyclohexanecarboxylate | AS-62615 | DTXSID80464303 | S

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

• Sourires canoniques: COC(=O)C1CCC(CC1)C#N
• IUPAC Name: methyl 4-cyanocyclohexane-1-carboxylate
• InChIKey: CKMQWNDVUWBSKV-UHFFFAOYSA-N
• INCHI: 1S/C9H13NO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h7-8H,2-5H2,1H3
• Isomères SMILES: COC(=O)C1CCC(CC1)C#N
• CAS alternatif: 32529-82-1
• PubChem CID: 11389613
• Poids moléculaire: 167.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid esters
          • Level6 Methyl esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid esters
• Direct Parent: Methyl esters
• Alternative Parents: Nitriles Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Methyl ester - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organic oxygen compound - Cyanide - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 167.200 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 167.095 Da
• Monoisotopic Mass: 167.095 Da
• Topological Polar Surface Area: 50.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 208.000
• 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥97% 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 32529-82-1, the molecular formula is C9H13NO2, and the molecular weight is 167.2 g/mol. InChIKey CKMQWNDVUWBSKV-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.