3-Mercaptohexyl acetate

Base Information

Chemical Name:3-Mercaptohexyl acetate
CAS No.:136954-20-6
Molecular Formula:C8H16O2S
Molecular Weight:176.28
Hs Code.:2930909090
European Community (EC) Number:603-987-1
UNII:2N346IQC0M
DSSTox Substance ID:DTXSID50869866
Nikkaji Number:J676.705B
Wikidata:Q27147423
Metabolomics Workbench ID:3398
Mol file:136954-20-6.mol

Synonyms:3-mercaptohexyl acetate

Suppliers and Price of 3-Mercaptohexyl acetate

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

AHH
3-Mercaptohexyl Acetate 95%
25g
$ 298.00

Ambeed
3-Mercaptohexyl Acetate 98+%
25g
$ 125.00

Ambeed
3-Mercaptohexyl Acetate 98+%
1g
$ 8.00

Ambeed
3-Mercaptohexyl Acetate 98+%
5g
$ 30.00

American Custom Chemicals Corporation
3-MERCAPTOHEXYL ACETATE 95.00%
1G
$ 676.46

Atlantic Research Chemicals
3-Mercaptohexyl Acetate 95%
10gm:
$ 95.43

Matrix Scientific
3-Mercaptohexyl acetate 95%
5g
$ 103.00

Matrix Scientific
3-Mercaptohexyl acetate 95%
25g
$ 300.00

Medical Isotopes, Inc.
3-SulfanylhexylAcetate
5 g
$ 610.00

SynQuest Laboratories
3-Thiohex-1-yl acetate 95%
1 g
$ 132.00

Total 79 raw suppliers

Chemical Property of 3-Mercaptohexyl acetate

Chemical Property:

Appearance/Colour:colorless clear liquid
Vapor Pressure:0.0494mmHg at 25°C
Refractive Index:1.458
Boiling Point:235.7 °C at 760 mmHg
PKA:10.53±0.10(Predicted)
Flash Point:109.8 °C
PSA：65.10000
Density:0.987 g/cm³
LogP:2.03810
Storage Temp.:Hygroscopic, Refrigerator, under inert atmosphere
Solubility.:Chloroform (Sparingly),Methanol (Slightly)
XLogP3:2.1
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:6
Exact Mass:176.08710092
Heavy Atom Count:11
Complexity:115

Purity/Quality:

99% ^*data from raw suppliers

3-Mercaptohexyl Acetate 95% ^*data from reagent suppliers

Safty Information:

Pictogram(s): Xi
Hazard Codes:Xi

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CCCC(CCOC(=O)C)S
Uses 3-Sulfanylhexyl Acetate is a precursor of 3-mercaptohexan-1-ol (M225270) found in grape juice.

Technology Process of 3-Mercaptohexyl acetate

There total 3 articles about 3-Mercaptohexyl acetate 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: 75.0%

: 90180-88-4,90180-90-8,51755-83-0
3-mercapto-1-hexanol

: 75-36-5
acetyl chloride

: 136954-20-6
3-mercaptohex-1-yl acetate

Guidance literature:: In dichloromethane; at 0 - 20 ℃; Inert atmosphere;
DOI:10.1021/jf8005245

Reference yield: 9.0%

: 90180-88-4,90180-90-8,51755-83-0
3-mercapto-1-hexanol

: 75-36-5
acetyl chloride

: 136954-25-1
3-(acetylmercapto)hexyl acetate

: 136954-20-6
3-mercaptohex-1-yl acetate

Guidance literature:: In tetrachloromethane; at 20 ℃; for 0.5h;
DOI:10.1016/S0040-4039(00)99923-4

Reference yield:

: 136954-25-1
3-(acetylmercapto)hexyl acetate

: 90180-88-4,90180-90-8,51755-83-0
3-mercapto-1-hexanol

: 136954-20-6
3-mercaptohex-1-yl acetate

Guidance literature:: With Passiflora edulis wall-bound hydrolase; at 30 ℃; pH=7.2; regioselective reaction; aq. phosphate buffer; Enzymatic reaction;
DOI:10.1021/jf800793q