2-Methyltetrahydrothiophen-3-one

Base Information

• Chemical Name: 2-Methyltetrahydrothiophen-3-one
• CAS No.: 13679-85-1
• Deprecated CAS: 74015-70-6
• Molecular Formula: C₅H₈OS
• Molecular Weight: 116.184
• Hs Code.: 29309090
• European Community (EC) Number: 237-183-3
• UNII: TN0FKW9W4K
• DSSTox Substance ID: DTXSID60864428
• Nikkaji Number: J277.987K
• Wikidata: Q27159681
• Metabolomics Workbench ID: 48243
• Mol file: 13679-85-1.mol

Synonyms:2-methyltetrahydrothiophen-3-one

Chemical Property of 2-Methyltetrahydrothiophen-3-one

Chemical Property:

• Vapor Pressure: 0.917mmHg at 25°C
• Refractive Index: n20/D 1.508(lit.)
• Boiling Point: 180 °C at 760 mmHg
• Flash Point: 72.1 °C
• PSA: 42.37000
• Density: 1.109 g/cm³
• LogP: 1.08090
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 116.02958605
• Heavy Atom Count: 7
• Complexity: 90.1

Purity/Quality:

99% ^*data from raw suppliers

2-Methyltetrahydrothiophen-3-one 97% ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C(=O)CCS1
• Uses: 2-Methyltetrahydrothiophen-3-one is a dually substituted thiophene with butter and balsamic organoleptic qualities.

Technology Process of 2-Methyltetrahydrothiophen-3-one

There total 10 articles about 2-Methyltetrahydrothiophen-3-one 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: 87.0%

5-methyl-4-oxotetrahydro-3-thiophencarboxylic acid methyl ester (66319-07-1) → 4,5-Dihydro-2-methylthiophen-3-(2H)-on (74015-70-6,13679-85-1)

Guidance literature:

With sulfuric acid; for 3h; Heating;

Reference yield:

L-Cysteine (52-90-4) + [1-13C]ascorbic acid (178101-88-7) → 2,5-dihydro-thiophene (1708-32-3) + thiophene (188290-36-0,8014-23-1,25233-34-5) + 2-Methylthiophene (554-14-3) + 4,5-Dimethylthiazole (3581-91-7) + 4,5-Dihydro-2-methylthiophen-3-(2H)-on (74015-70-6,13679-85-1) + 2,4,5-trimethylthiazole (13623-11-5) + 2-Acetylthiophene (88-15-3,97511-16-5) + 2-Acetylthiazole (24295-03-2,260998-74-1) + 2-acetyl-3-methylthiophene (13679-72-6) + 3-(vinylthio)thiophene (867253-51-8)

Guidance literature:

at 140 ℃; for 2h; pH=8; aq. phosphate buffer; Sealed vessel;

DOI:10.1016/j.foodchem.2011.11.111

Reference yield:

L-Cysteine (52-90-4) + ascorbic acid (50-81-7,98966-42-8) → 2,5-dihydro-thiophene (1708-32-3) + thiophene (188290-36-0,8014-23-1,25233-34-5) + 2-Methylthiophene (554-14-3) + 4,5-Dimethylthiazole (3581-91-7) + 4,5-Dihydro-2-methylthiophen-3-(2H)-on (74015-70-6,13679-85-1) + 2,4,5-trimethylthiazole (13623-11-5) + 2-Acetylthiophene (88-15-3,97511-16-5) + 2-Acetylthiazole (24295-03-2,260998-74-1) + 2-acetyl-3-methylthiophene (13679-72-6) + 3-(vinylthio)thiophene (867253-51-8)

Guidance literature:

at 140 ℃; for 2h; pH=8; aq. phosphate buffer; Sealed vessel;

DOI:10.1016/j.foodchem.2011.11.111

upstream raw materials:

4-ethoxycarbonyl-2-methylthiolan-3-one

5-methyl-4-oxotetrahydro-3-thiophencarboxylic acid methyl ester

4-hydroxy-5-methyl-3[2H]-furanone

L-Cysteine

Downstream raw materials:

(R)-(2-methyl-dihydrothiophen-3-ylidene)(1-phenylethyl)amine

(R)-2-Phenylpropionsaeure-<(2R,3S)-tetrahydro-2-methylthiophen-3-yl>ester

(R)-2-Phenylpropionsaeure-<(2S,3R)-tetrahydro-2-methylthiophen-3-yl>ester