3-(Acetylmercapto)hexyl acetate

Base Information

• Chemical Name: 3-(Acetylmercapto)hexyl acetate
• CAS No.: 136954-25-1
• Molecular Formula: C10H18O3S
• Molecular Weight: 218.317
• Hs Code.: 29153900
• European Community (EC) Number: 603-990-8,918-487-1
• UNII: 2951Y254J9
• DSSTox Substance ID: DTXSID30869869
• Nikkaji Number: J1.544.204B
• Wikidata: Q27254379
• Metabolomics Workbench ID: 47923
• Mol file: 136954-25-1.mol

Synonyms:136954-25-1;3-(Acetylmercapto)hexyl acetate;3-acetylsulfanylhexyl Acetate;3-(ACETYLTHIO)HEXYL ACETATE;Passiflora acetate;3-Acetylthiohexyl ethanoate;3-Acetylthiohexyl acetate;FEMA No. 3816;Ethanethioic acid, S-[1-[2-(acetyloxy)ethyl]butyl] ester;(+/-)-3-Mercaptohexyl acetate;UNII-2951Y254J9;3-Mercaptohexyl acetate, (+/-)-;3-ACETYLMERCAPTOHEXYL ACETATE;3-Acetylmercaptohexyl acetate [FIFH];S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate;3-(ACETYLSULFANYL)HEXYL ACETATE;Ethanethioic acid, S-(1-(2-(acetyloxy)ethyl)butyl) ester;2951Y254J9;3-Acetylsulfanylhexylacetat;3-acetylsulanylhexyl acetate;SCHEMBL112653;FEMA 3816;DTXSID30869869;CHEBI:168680;GSJSVAFGVJLTNQ-UHFFFAOYSA-N;3-(ACETYLTHIO)HEXYLACETATE;3-(acetylthio)hexyl acetate, AldrichCPR;FEMA NO. 3851, ACETYLMERCAPTO-;3-ACETYLMERCAPTOHEXYL ACETATE [FHFI];(+/-)-3-(ACETYLMERCAPTO)HEXYL ACETATE;3-(ACETYLMERCAPTO)HEXYL ACETATE, (+/-)-;Thioacetic acid S-[1-(2-acetoxyethyl)butyl] ester;Q27254379

Chemical Property of 3-(Acetylmercapto)hexyl acetate

Chemical Property:

• Vapor Pressure: 0.00205mmHg at 25°C
• Refractive Index: 1.467-1.469
• Boiling Point: 290.6°C at 760 mmHg
• Flash Point: 100 °C
• PSA: 68.67000
• Density: 1.046g/cm³
• LogP: 2.38800
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 218.09766561
• Heavy Atom Count: 14
• Complexity: 192

Purity/Quality:

99%+ ^*data from raw suppliers

3-(Acetylthio)hexylacetate,97-100%(GC),meetsFGspecifications,KOSHER,FEMA3816 97-100%(GC) ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(CCOC(=O)C)SC(=O)C

Technology Process of 3-(Acetylmercapto)hexyl acetate

There total 3 articles about 3-(Acetylmercapto)hexyl 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: 9.0%

3-mercapto-1-hexanol (90180-88-4,90180-90-8,51755-83-0) + acetyl chloride (75-36-5) → 3-(acetylmercapto)hexyl acetate (136954-25-1) + 3-mercaptohex-1-yl acetate (136954-20-6)

Guidance literature:

In tetrachloromethane; at 20 ℃; for 0.5h;

DOI:10.1016/S0040-4039(00)99923-4

Reference yield:

(E)-2-Hexenal (6728-26-3) → 3-(acetylmercapto)hexyl acetate (136954-25-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 1.) H₂S, Piperidin, 2.) NaBH₄ / 1.) 5 deg C, 2 h

2: 9 percent / CCl₄ / 0.5 h / 20 °C

With piperidine; sodium tetrahydroborate; hydrogen sulfide; In tetrachloromethane;

DOI:10.1016/S0040-4039(00)99923-4

Reference yield:

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

Guidance literature:

upstream raw materials:

3-mercapto-1-hexanol

acetyl chloride

(E)-2-Hexenal

Downstream raw materials:

3-mercapto-1-hexanol

3-mercaptohex-1-yl acetate

Refernces

• 1、 Heusinger, Georg,Mosandl, Armin. "CHIRALE, SCHWEFELHALTIGE AROMASTOFFE DER GELBEN PASSIONSFRUCHT (PASSIFLORA EDULIS F. FLAVICARPA). DARSTELLUNG DER ENANTIOMEREN UND ABSOLUTE KONFIGURATION". . p. 507 - 510. Retrieved 2007/10/02.