3-Mercapto-2-pentanone

Base Information

• Chemical Name: 3-Mercapto-2-pentanone
• CAS No.: 67633-97-0
• Molecular Formula: C5H10OS
• Molecular Weight: 118.2
• Hs Code.: 29309090
• European Community (EC) Number: 266-799-5
• UNII: QI84S5GN0K
• DSSTox Substance ID: DTXSID1047445
• Nikkaji Number: J333.236E
• Wikidata: Q27287278
• Metabolomics Workbench ID: 46736
• Mol file: 67633-97-0.mol

Synonyms:3-Mercapto-2-pentanone;67633-97-0;2-Pentanone, 3-mercapto-;3-sulfanylpentan-2-one;3-Mercaptopentan-2-one;FEMA No. 3300;3-mercapto-2-penanone;EINECS 266-799-5;UNII-QI84S5GN0K;QI84S5GN0K;3-sulanylpentan-2-one;2-pentanona, 3-mercapto-;SCHEMBL758856;DTXSID1047445;FEMA 3300;CHEBI:173443;3-Sulfanyl-2-pentanone, AldrichCPR;MFCD02093290;AKOS006227802;LS-2893;3-MERCAPTO-2-PENTANONE [FHFI];(+/-)-3-MERCAPTO-2-PENTANONE;FT-0615949;M2026;D91570;A835832;W-104707;Q27287278

Chemical Property of 3-Mercapto-2-pentanone

Chemical Property:

• Appearance/Colour: Colorless liquid
• Vapor Pressure: 2.74mmHg at 25°C
• Refractive Index: 1.452
• Boiling Point: 157.5 °C at 760 mmHg
• PKA: 8.33±0.10(Predicted)
• Flash Point: 49.1 °C
• PSA: 55.87000
• Density: 0.964 g/cm³
• LogP: 1.28380
• Sensitive.: Light Sensitive
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 118.04523611
• Heavy Atom Count: 7
• Complexity: 70.5

Purity/Quality:

99% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 10-36/37/38-41-22
• Safety Statements: 16-26-36/37/39-39-60-37-33-7

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C(=O)C)S

Technology Process of 3-Mercapto-2-pentanone

There total 18 articles about 3-Mercapto-2-pentanone 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:

D-xylose (58-86-6) + vitamin B1 (59-43-8) → 4,5-Dihydro-2-methylthiophen-3-(2H)-on (74015-70-6,13679-85-1) + 5-hydroxyethyl-4-methylthiazole (137-00-8,8042-97-5) + 2-methyltetrahydrofuran-3-one (3188-00-9) + 3-mercapto-2-butanone (40789-98-8) + 3-mercaptopentan-2-one (67633-97-0) + 2-methylfuran-3-thiol (28588-74-1)

Guidance literature:

With L-Cysteine; at 145 ℃; for 0.333333h; pH=7; aq. phosphate buffer;

DOI:10.1021/jf062874w

Reference yield:

D-ribose (50-69-1) → 3-mercaptopentan-2-one (67633-97-0) + 2-thiolomethyl-furan (98-02-2,175236-33-6) + 2-methylfuran-3-thiol (28588-74-1) + 3-<(2-methyl-3-furyl)dithio>-2-pentanone

Guidance literature:

With rac-cysteine; In phosphate buffer; at 95 ℃; for 4h; pH=5.00; Product distribution;

DOI:10.1021/jf026123f

Reference yield:

[13C5]xylose (1262683-58-8,139657-61-7,139657-63-9,178101-87-6,201741-00-6,202114-47-4,211947-12-5,213825-57-1,478506-64-8) + vitamin B1 (59-43-8) → 4,5-Dihydro-2-methylthiophen-3-(2H)-on (74015-70-6,13679-85-1) + 5-hydroxyethyl-4-methylthiazole (137-00-8,8042-97-5) + 2-methyltetrahydrofuran-3-one (3188-00-9) + 3-mercapto-2-butanone (40789-98-8) + 3-mercaptopentan-2-one (67633-97-0) + (13)C5H10OS + (13)C5H6OS + 2-methylfuran-3-thiol (28588-74-1)

Guidance literature:

With L-Cysteine; at 145 ℃; for 0.333333h; pH=7; aq. phosphate buffer;

DOI:10.1021/jf062874w

upstream raw materials:

5-ethyl-2,4-dimethyl-2-propyl-2,5-dihydro-thiazole

3-bromopentan-2-one

2,3-Pentanedione

2-methylfuran-3-thiol

Downstream raw materials:

3,3'-disulfanediyl-bis-pentan-2-one

2-methyl-3-(2-(2-methylfuran-3-yl)disulfanyl)furan

2,5-Diethyl-4-methylthiazol

C₂₃H₂₉N₂O₄PS

Refernces

• 1、 Cerny, Christoph,Davidek, Tomas. "Formation of aroma compounds from ribose and cysteine during the Maillard reaction". . p. 2714 - 2721. Retrieved 2007/10/03.