2-Methyltetrahydrofuran-3-thiol

Base Information

• Chemical Name: 2-Methyltetrahydrofuran-3-thiol
• CAS No.: 57124-87-5
• Molecular Formula: C5H10OS
• Molecular Weight: 118.2
• Hs Code.: 29321900
• European Community (EC) Number: 260-572-4
• DSSTox Substance ID: DTXSID10866614
• Nikkaji Number: J349.088B
• Metabolomics Workbench ID: 47210
• Mol file: 57124-87-5.mol

Synonyms:57124-87-5;2-Methyltetrahydrofuran-3-thiol;2-Methyl-3-tetrahydrofuranthiol;2-methyloxolane-3-thiol;Tetrahydro-2-methyl-3-furanthiol;3-Furanthiol, tetrahydro-2-methyl-;2-Methyl-3-mercaptotetrahydrofuran;UNII-D826F42XX8;3-Mercapto-2-methyltetrahydrofuran;EINECS 260-572-4;Pentitol, 1,4-anhydro-2,5-dideoxy-3-thio-;SCHEMBL774923;2-methyl-3-tetrahydrofuran thiol;DTXSID10866614;CHEBI:173449;D826F42XX8;1,1-Dimethylpropylmagnesium bromide;MFCD01632596;AKOS015897446;AT13652;1,4-Anhydro-2,5-dideoxy-3-thio-Pentitol;cis/trans-2-methyl-3-tetrahydro-furanthiol;M1841;EN300-117588;J-640452;J-800463;Q-100657

Chemical Property of 2-Methyltetrahydrofuran-3-thiol

Chemical Property:

• Appearance/Colour: Colorless to light yellow liquid
• Vapor Pressure: 3.01mmHg at 25°C
• Refractive Index: 1.473-1.491
• Boiling Point: 161.1 °C at 760 mmHg
• PKA: 10.13±0.40(Predicted)
• Flash Point: 51.3 °C
• PSA: 48.03000
• Density: 1.03 g/cm³
• LogP: 1.09360
• Storage Temp.: Flammables area
• Water Solubility.: insoluble
• XLogP3: 1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 118.04523611
• Heavy Atom Count: 7
• Complexity: 65.1

Purity/Quality:

99.5% ^*data from raw suppliers

2-Methyl-3-tetrahydrofuranthiol(cis-andtrans-mixture) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/38-10-36/37/38
• Safety Statements: 37/39-26-16-36-24/25-23

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C(CCO1)S
• Uses: 2-Methyltetrahydrofuran-3-thiol is a compound used as flavor

Technology Process of 2-Methyltetrahydrofuran-3-thiol

There total 4 articles about 2-Methyltetrahydrofuran-3-thiol 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%

C7H12O2S → 3-mercapto-2-methyltetrahydrofuran (57124-87-5)

Guidance literature:

With acetic acid; at 20 ℃; for 0.5h;

Reference yield:

2-methyl-3-chlorotetrahydrofuran (30672-41-4) + 3-thioacetoxy-2-methyltetrahydrofuran + potassium thioacetate (10387-40-3) → 3-mercapto-2-methyltetrahydrofuran (57124-87-5) + (2S,3S)-2-methyl-tetrahydrofuran-3-thiol

Guidance literature:

With sodium methylate; In N-methyl-acetamide; methanol; water;

Reference yield:

5-Hydroxy-2-pentanone (1071-73-4) → 3-mercapto-2-methyltetrahydrofuran (57124-87-5)

Guidance literature:

Multi-step reaction with 3 steps

1: phosphoric acid / 200 °C

2: piperidine / 1 h / 20 °C

3: acetic acid / 0.5 h / 20 °C

With piperidine; phosphoric acid; acetic acid;

upstream raw materials:

2-methyl-3-chlorotetrahydrofuran

potassium thioacetate

5-Hydroxy-2-pentanone

Refernces

• 1、 -. "Certain 3-furyl sulfides". . . Retrieved 2008/06/13.