1-Adamantanecarboxylic Acid Methyl Ester - ≥98%(GC) , CAS No.711-01-3

CAS: 711-01-3 Cat. No.: M139209 Peso molecular: 194.27 Beilstein Registry Number: 9(4)253

GRADE & PURITY ≥98%(GC)

Synonyms

M2119 | ChemDiv1_019411 | Tricyclo(3.3.1.13,7)decane-1-carboxylic acid, methyl ester | A837076 | NSC-8743 | SR-01000396868-1 | P-114 | 1-Adamantanecarboxylic Acid Methyl Ester | FT-0658789 | 1-adamantyl carboxylic acid methyl ester | HMS642C07 | SY052808

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

M2119 | ChemDiv1_019411 | Tricyclo(3.3.1.13, 7)decane-1-carboxylic acid, methyl ester | A837076 | NSC-8743 | SR-01000396868-1 | P-114 | 1-Adamantanecarboxylic Acid Methyl Ester | FT-0658789 | 1-adamantyl carboxylic acid methyl ester | HMS642C07 | SY052808

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

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Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 504757078
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757078
• Sonrisas canónicas: COC(=O)C12CC3CC(C1)CC(C3)C2
• IUPAC Name: methyl adamantane-1-carboxylate
• InChIKey: CLYOOVNORYNXMD-UHFFFAOYSA-N
• INCHI: 1S/C12H18O2/c1-14-11(13)12-5-8-2-9(6-12)4-10(3-8)7-12/h8-10H,2-7H2,1H3
• Isómeros SMILES: COC(=O)C12CC3CC(C1)CC(C3)C2
• Peso molecular: 194.27
• Beilstein: 9(4)253
• Reaxy-Rn: 2048611
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2048611&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: 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 Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Methyl ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: Soluble in Chloroform, Dichloromethane and Ethyl Acetate
• Sensibilidad: Heat sensitive
• Punto de inflamación (°C): 100 °C
• Punto de ebullición (°C): 79 °C/1 mmHg
• Punto de fusión (°C): 37 °C
• Peso molecular: 194.270 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 194.131 Da
• Monoisotopic Mass: 194.131 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 228.000
• 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