Ethyl 1-oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylate

Base Information

• Chemical Name: Ethyl 1-oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylate
• CAS No.: 6742-26-3
• Molecular Formula: C13H14 O3
• Molecular Weight: 218.252
• Hs Code.: 2918300090
• NSC Number: 71870
• DSSTox Substance ID: DTXSID10290930
• Nikkaji Number: J652.664K
• Mol file: 6742-26-3.mol

Synonyms:ethyl 1-oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylate;6742-26-3;ethyl 1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate;NSC71870;2-ethoxycarbonyltetralone;2-carboethoxy-1-tetralone;2-Ethoxycarbonyl-1-tetralone;SCHEMBL947365;Ethyl1-oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylate;DTXSID10290930;2-naphthalenecarboxylic acid, 1,2,3,4-tetrahydro-1-oxo-, ethyl ester;MFCD00973033;NSC 71870;NSC-71870;AKOS011019224;DS-4596;1-Oxo-2-tetralincarboxylic acid ethyl ester;CS-0151635;EN300-56328;1-oxo-2-ethyloxycarbonyl-1,2,3,4-tetrahydronaphthalene;ethyl 1,2,3,4-tetrahydro-l-oxo-2-naphthalenecarboxylate;Z854043634;ethyl 1,2,3,4-tetrahydro-1-oxo-2-naphthalenecarboxylate;Ethyl 1-oxo-1,2,3,4-tetrahydro-2-naphthalenecarboxylate #;1-oxo-1,2,3,4-tetrahydro-naphthalene-2-carboxylic acid ethyl ester;1-Oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid, ethyl ester

Chemical Property of Ethyl 1-oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylate

Chemical Property:

• Vapor Pressure: 0.000133mmHg at 25°C
• Melting Point: 33 °C
• Boiling Point: 333.8°C at 760 mmHg
• PKA: 10.69±0.20(Predicted)
• Flash Point: 146.7°C
• PSA: 43.37000
• Density: 1.167g/cm³
• LogP: 1.99480
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 218.094294304
• Heavy Atom Count: 16
• Complexity: 285

Purity/Quality:

99% ^*data from raw suppliers

Ethyl1-Oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1CCC2=CC=CC=C2C1=O

Technology Process of Ethyl 1-oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylate

There total 3 articles about Ethyl 1-oxo-1,2,3,4-tetrahydronaphthalene-2-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:

diethyl 2-(2-(ethoxycarbonyl)phenethyl)malonate → 2-ethoxycarbonyl-1-tetralone (6742-26-3) + Diethyl carbonate (105-58-8,76619-83-5)

Guidance literature:

With triethylamine; magnesium bromide; In tetrahydrofuran-d8; at 80 ℃; for 5h; Reagent/catalyst; Inert atmosphere; Sealed tube;

DOI:10.1021/acs.joc.8b00754

Reference yield:

dimethyl 2-(2-(ethoxycarbonyl)phenethyl)malonate → 2-ethoxycarbonyl-1-tetralone (6742-26-3) + methyl 1-oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylate (7442-52-6,125117-36-4)

Guidance literature:

With sodium methylate; In tetrahydrofuran; at 70 ℃;

DOI:10.1021/acs.joc.8b00754

Reference yield:

ethyl 2-iodobenzoate (1829-28-3) → 2-ethoxycarbonyl-1-tetralone (6742-26-3) + methyl 1-oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylate (7442-52-6,125117-36-4)

Guidance literature:

Multi-step reaction with 2 steps

1.1: TurboGrignard / tetrahydrofuran; 2-methyltetrahydrofuran / 0.5 h / -78 °C / Inert atmosphere; Sealed tube

1.2: -78 - 23 °C / Inert atmosphere; Sealed tube

2.1: sodium methylate / tetrahydrofuran / 70 °C

With TurboGrignard; sodium methylate; In tetrahydrofuran; 2-methyltetrahydrofuran;

DOI:10.1021/acs.joc.8b00754

upstream raw materials:

ethyl 2-iodobenzoate

Downstream raw materials:

3,4-dihydronaphthalene-1(2H)-one

ethyl 2-benzyl-1-oxo-1,2,3,4-tetrahydronaphthalene-2-carboxylate

2-azido-2-ethoxycarbonyl-1-tetralone

4-(2-carboxy-phenyl)-butyric acid

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