methyl trans-4-formylcyclohexanecarboxylate - ≥97% , CAS No.54274-80-5

CAS: 54274-80-5 Cat. No.: M176738 Formula: C₉H₁₄O₃ Peso molecolare: 170.208 Numero EC: 979-304-9

GRADE & PURITY ≥97%

Synonyms

A15640 | Cyclohexanecarboxylic acid, 4-formyl-, methyl ester, trans- | methyl (1s,4s)-4-formylcyclohexane-1-carboxylate | methyl cis-4-formylcyclohexane carboxylate | (1r,4r)-methyl 4-formylcyclohexanecarboxylate | AKOS040804838 | AM20070496 | SCHEMBL1084

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

A15640 | Cyclohexanecarboxylic acid, 4-formyl-, methyl ester, trans- | methyl (1s,4s)-4-formylcyclohexane-1-carboxylate | methyl cis-4-formylcyclohexane carboxylate | (1r,4r)-methyl 4-formylcyclohexanecarboxylate | AKOS040804838 | AM20070496 | SCHEMBL1084

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥97%

Nomi e identificatori

• Pubchem Sid: 504766209
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766209
• Sorrisi canonici: COC(=O)C1CCC(CC1)C=O
• IUPAC Name: methyl 4-formylcyclohexane-1-carboxylate
• InChIKey: LARSGJZNVQJRMD-UHFFFAOYSA-N
• INCHI: 1S/C9H14O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h6-8H,2-5H2,1H3
• Isomeri SMILES: COC(=O)C1CCC(CC1)C=O
• CAS alternativo: 37942-76-0
• Peso molecolare: 170.208
• Reaxy-Rn: 3245117
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3245117&ln=

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: Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Methyl ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aliphatic homomonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 170.210 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 170.094 Da
• Monoisotopic Mass: 170.094 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 169.000
• 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

Domande frequenti

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 54274-80-5, the molecular formula is C9H14O3, and the molecular weight is 170.208 g/mol. InChIKey LARSGJZNVQJRMD-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.