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

CAS: 711-01-3 Cat. No.: M139209 Molecular Weight: 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

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

Specifications & Purity

≥98%(GC)

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504757078
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757078
• Canonical Smiles: 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
• Isomeric SMILES: COC(=O)C12CC3CC(C1)CC(C3)C2
• Molecular Weight: 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
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid esters
          • Level6 Methyl esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: 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
• 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

Chemical and Physical Properties

• Solubility: Soluble in Chloroform, Dichloromethane and Ethyl Acetate
• Sensitivity: Heat sensitive
• Flash Point(°C): 100 °C
• Boil Point(°C): 79 °C/1 mmHg
• Melt Point(°C): 37 °C
• Molecular Weight: 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