Propyl adamantane-1-carboxylate

Base Information

• Chemical Name: Propyl adamantane-1-carboxylate
• CAS No.: 24556-15-8
• Molecular Formula: C14H22O2
• Molecular Weight: 222.3233
• Hs Code.: 2916209090
• DSSTox Substance ID: DTXSID50506325
• Wikidata: Q72436539
• Mol file: 24556-15-8.mol

Synonyms:propyl adamantane-1-carboxylate;24556-15-8;Propyladamantane-1-carboxylate;propyl 1-adaMantanecarboxylate;SCHEMBL7475995;DTXSID50506325;LVGMTYKQVATOOP-UHFFFAOYSA-N;AKOS005174011;LS-04340;Adamantane-1-carboxylic acid, propyl ester;CS-0362608;Propyl tricyclo[3.3.1.1~3,7~]decane-1-carboxylate;Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, propyl ester

Chemical Property of Propyl adamantane-1-carboxylate

Chemical Property:

• Vapor Pressure: 0.00461mmHg at 25°C
• Boiling Point: 277.1°C at 760 mmHg
• Flash Point: 120.8°C
• PSA: 26.30000
• Density: 1.085g/cm³
• LogP: 3.15600
• Storage Temp.: 2-8°C
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 222.161979940
• Heavy Atom Count: 16
• Complexity: 254

Purity/Quality:

98%Min ^*data from raw suppliers

Propyl adamantane-1-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCOC(=O)C12CC3CC(C1)CC(C3)C2

Technology Process of Propyl adamantane-1-carboxylate

There total 4 articles about Propyl 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: 81.0%

n-propyl 1-adamantanecarboximidate hydrochloride → n-propyl 1-adamantanecarboxylate (24556-15-8)

Guidance literature:

In water; at 20 - 22 ℃; for 24h;

Reference yield: 76.0%

1-Adamantanecarbonyl chloride (2094-72-6) → n-propyl 1-adamantanecarboxylate (24556-15-8) + Adamantyl-1-n-propylketon (24556-00-1) + (1-adamantanyl)methyl 1-adamantanecarboxylate (78679-70-6) + 1-Adamantan-1-yl-butan-1-ol (78053-04-0)

Guidance literature:

With cuprous halogenide; In diethyl ether; for 1h; Heating;

Reference yield:

1-adamantanecarbonitrile (23074-42-2) → n-propyl 1-adamantanecarboxylate (24556-15-8)

Guidance literature:

Multi-step reaction with 2 steps

1: 72 percent / HCl / 16 h / -10 - 20 °C

2: 81 percent / H₂O / 24 h / 20 - 22 °C

With hydrogenchloride; In water; 1: Pinner reaction / 2: Hydrolysis;

upstream raw materials:

1-Adamantanecarbonyl chloride

1-adamantanecarbonitrile