Methyl 4-Oxotetrahydrothiophene-3-carboxylate

Base Information

• Chemical Name: Methyl 4-Oxotetrahydrothiophene-3-carboxylate
• CAS No.: 2689-68-1
• Deprecated CAS: 99328-39-9
• Molecular Formula: C6H8O3S
• Molecular Weight: 160.194
• Hs Code.: 29339900
• European Community (EC) Number: 220-256-9
• NSC Number: 127560
• DSSTox Substance ID: DTXSID40863010
• Nikkaji Number: J192.199A
• Mol file: 2689-68-1.mol

Synonyms:Methyl 4-Oxotetrahydrothiophene-3-carboxylate;2689-68-1;methyl 4-oxothiolane-3-carboxylate;4-Carbomethoxytetrahydro-3-thiophenone;3-Thiophenecarboxylic acid, tetrahydro-4-oxo-, methyl ester;4-Carbomethoxy-3-thiophanone;Methyl tetrahydro-4-oxo-3-thiophenecarboxylate;MFCD00052381;Methyl4-oxotetrahydrothiophene-3-carboxylate;Methyl 3-oxotetrahydrothiophene-4-carboxylate;Methyl tetrahydro-4-oxo-3-thenoate;EINECS 220-256-9;NSC 127560;Tetrahydro-4-oxo-3-thiophenecarboxylic acid methyl ester;Methyl4-oxo-tetrahydrothiophene-3-carboxylate;methyl 4-oxo-tetrahydrothiophene-3-carboxylate;4-Oxo-Tetrahydro-Thiophene-3-CarboxylicAcidMethylEster;4-Oxo-tetrahydrothiophene-3-carboxylic acid methyl ester;99328-39-9;4-Carbomethoxytetrahydro-3-Thi Ophenone;SCHEMBL189981;methyl 4-oxo-2,3,5-trihydrothiophene-3-carboxylate;SCHEMBL11051478;DTXSID40863010;AMY24700;STR01903;NSC127560;AKOS000281333;AKOS016340868;3-carbomethoxytetrahydrothiophene-4-one;NSC-127560;PS-4377;SDCCGMLS-0066124.P001;3-Oxo-4-methoxycarbonyltetrahydrothiophene;4-oxo-3-methoxycarbonyltetrahydrothiophene;SY029389;A5274;BB 0218009;CS-0106054;FT-0628657;methyl 4-oxotetrahydro-thiophene-3-carboxylate;methyl tetrahydro-4-oxothiophene-3-carboxylate;EN300-105501;Methyl 4-oxotetrahydro-3-thiophenecarboxylate #;methyl tetrahydro-4-oxo-3-thiophene carboxylate;methyl tetrahydro-thiophene-3-one-4-carboxylate;methyl-4-oxo-tetrahydro-thiophene-3-carboxylate;methyl 3-keto-1,5-dihydrothiophene-4-carboxylate;methyl 3-keto-3,4-dihydrothiophene-4-carboxylate;Methyl 4-oxotetrahydrothiophene-3-carboxylate, tech;W-202140;4-oxotetrahydro-3-thiophencarboxylic acid methyl ester;3-oxo-tetrahydrothiophene-4-carboxylic acid methyl ester;4-oxotetrahydro thiophene-3-carboxylic acid methyl ester;methyl 4-oxo-2,3,4,5-tetrahydrothiophene-3-carboxylate;methyl-4-oxo-2,3,4,5-tetrahydrothiophene-3-carboxylate;Tetrahydrothiophen-3-one-4-carboxylic acid, methyl ester;4-Oxo-tetrahydro-thiophene-3-carboxylic acid methyl ester;tetrahydro-4-oxo-3-thiophene carboxylic acid, methyl ester;4-OXO-TETRAHYDRO-THIOPHENE-3-CARBOXYLIC ACIDMETHYL ESTER

Chemical Property of Methyl 4-Oxotetrahydrothiophene-3-carboxylate

Chemical Property:

• Appearance/Colour: Slight yellow to yellow crystalline powder
• Melting Point: 37-38 °C
• Boiling Point: 248.4 °C at 760 mmHg
• PKA: 10.52±0.20(Predicted)
• Flash Point: 116.7 °C
• PSA: 68.67000
• Density: 1.31 g/cm³
• LogP: 0.09150
• Storage Temp.: 2-8°C(protect from light)
• Solubility.: Chloroform
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 160.01941529
• Heavy Atom Count: 10
• Complexity: 166

Purity/Quality:

99% ^*data from raw suppliers

Tetrahydro-4-oxo-3-thiophenecarboxylicAcidMethylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1CSCC1=O
• Uses: METHYL 4-OXOTETRAHYDROTHIOPHENE-3-CARBOXYLATE is used in the preparation of a new class of neuroleptic agents.

Technology Process of Methyl 4-Oxotetrahydrothiophene-3-carboxylate

There total 9 articles about Methyl 4-Oxotetrahydrothiophene-3-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: 83.0%

→ methyl 4-oxotetrahydrothiophene-3-carboxylate (2689-68-1,99328-39-9)

Guidance literature:

Reference yield: 82.0%

C6H7O3S(1-)*Li(1+) → methyl 4-oxotetrahydrothiophene-3-carboxylate (2689-68-1,99328-39-9)

Guidance literature:

With hydrogenchloride; In water; pH=Ca. 5;

Reference yield: 81.0%

3-Methoxycarbonylthiopropanoic acid methyl ester → methyl 4-oxotetrahydrothiophene-3-carboxylate (2689-68-1,99328-39-9)

Guidance literature:

With lithium methanolate; acetic acid; In methanol; hexane; water;

upstream raw materials:

dimethyl-3-thiaadipate

Methyl thioglycolate

acrylic acid methyl ester

dimethyl thiodiglycolate

Downstream raw materials:

2-methyl-3H-5,7-dihydrothieno<3,4-d>pyrimidin-4-one

2-phenyl-3H-5,7-dihydrothieno<3,4-d>pyrimidin-4-one

methyl (2S,3S)-3-(tert-butyldimethylsilyloxy)-2-methylbutanoate

methyl (2R,3S)-3-(tert-butyldimethylsilyloxy)-2-methylbutanoate

Refernces

• 1、 Liu, Hsing-Jang,Ngooi, Teng Ko. "An improved procedure for the preparation of 3-carbomethoxy-4-oxotetrahydrothiopyran, 2- and 4-carbomethoxy-3-oxotetrahydrothiophene". . p. 437 - 439. Retrieved 1982.
• 2、 Tan, Chunbin,Liu, Xiaoling,Du, Hongfei. "The novel method to synthesis of cantharidin intermediate". . p. 271 - 276. Retrieved 2019/07/31.
• 3、 -. "SEMICONDUCTING POLYMERS AND TERNARY BLENDS THEREOF". Paragraph 0084; 0089. . Retrieved 2016/08/17.