Ethyl adamantane-1-carboxylate

Base Information

• Chemical Name: Ethyl adamantane-1-carboxylate
• CAS No.: 2094-73-7
• Molecular Formula: C13H20O2
• Molecular Weight: 208.301
• Hs Code.: 2916.20
• European Community (EC) Number: 218-253-2
• DSSTox Substance ID: DTXSID80175109
• Nikkaji Number: J207.925I
• Wikidata: Q72472224
• Mol file: 2094-73-7.mol

Synonyms:ethyl adamantane-1-carboxylate;2094-73-7;1-Adamantanecarboxylic Acid Ethyl Ester;Ethyl 1-adamantanecarboxylate;Ethyladamantane-1-carboxylate;1-Adamantylcarboxylic Acid Ethyl Ester;adamantane-1-carboxylic acid ethyl ester;Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, ethyl ester;Ethyl tricyclo(3.3.1.13,7)decane-1-carboxylate;Tricyclo[3.3.1.1(3,7)-]decane-1-carboxylic acid, ethyl ester;Tricyclo[3.3.1.1~3,7~]decane-1-carboxylic acid, ethyl ester;1-ethoxycarbonyladamantane;CBMicro_048000;SCHEMBL1073543;Ethyl 1-adamantanecarboxylate #;SCHEMBL12863441;DTXSID80175109;tricyclo(3.3.1.1'3,7)decan-1-carboxylic acid ethyl ester;EINECS 218-253-2;MFCD00078272;AKOS002315002;AKOS040768617;AC-16091;AS-70358;BIM-0047968.P001;A0722;CS-0107211;FT-0607299;D88310;A879334

Chemical Property of Ethyl adamantane-1-carboxylate

Chemical Property:

• Appearance/Colour: white crystalline powder
• Vapor Pressure: 0.0113mmHg at 25°C
• Refractive Index: 1.488 - 1.490
• Boiling Point: 261.8 °C at 760 mmHg
• Flash Point: 109.9 °C
• PSA: 26.30000
• Density: 1.106 g/cm³
• LogP: 2.76590
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 208.146329876
• Heavy Atom Count: 15
• Complexity: 241

Purity/Quality:

98% ^*data from raw suppliers

1-AdamantylcarboxylicAcidEthylEster ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C12CC3CC(C1)CC(C3)C2
• Uses: 1-Adamantylcarboxylic Acid Ethyl Ester is an Adamantane (A575820, HCl salt) derivative with antiviral activities.

Technology Process of Ethyl adamantane-1-carboxylate

There total 22 articles about Ethyl adamantane-1-carboxylate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 95.0%

ethanol (64-17-5) + 1-Adamantanecarboxylic acid (828-51-3) → ethyl 1-adamantanecarboxylate (2094-73-7)

Guidance literature:

With thionyl chloride;

Reference yield: 91.0%

1-Adamantanecarboxylic acid (828-51-3) + Triethyl orthoacetate (78-39-7) → ethyl 1-adamantanecarboxylate (2094-73-7)

Guidance literature:

With 3-butyl-1-methyl-1H-imidazol-3-ium hexafluorophosphate; at 100 ℃; for 5h;

DOI:10.1055/s-2004-829058

Reference yield: 85.1%

diethyl ether (60-29-7,927820-24-4) + 1-Adamantanecarbonyl chloride (2094-72-6) + phenylmagnesium bromide → ethyl 1-adamantanecarboxylate (2094-73-7) + 1-benzoyladamantane (31919-47-8) + α,α-diphenyl-1-tricyclo[3.3.1.1.(3,7)]decanemethanol (66951-99-3)

Guidance literature:

at 20 ℃; for 48h;

DOI:10.1135/cccc20060709

upstream raw materials:

2-adamantan-1-yl-2-ethoxy-oxazolidine-4,5-dione

ethanol

1-Adamantanecarbonyl chloride

1-Adamantanecarboxylic acid

Downstream raw materials:

N-phenyl-1-adamantanecarboxamide