3-Mercaptoheptyl acetate

Base Information

• Chemical Name: 3-Mercaptoheptyl acetate
• CAS No.: 548774-80-7
• Molecular Formula: C₉H₁₈O₂S
• Molecular Weight: 190.307
• UNII: 4DR80W0YR1
• DSSTox Substance ID: DTXSID40970213
• Nikkaji Number: J3.604.149H
• Wikidata: Q27259456
• Metabolomics Workbench ID: 45463
• Mol file: 548774-80-7.mol

Synonyms:3-MERCAPTOHEPTYL ACETATE;3-sulfanylheptyl acetate;548774-80-7;3-mercaptoheptyl-acetate;FEMA no. 4289;1,3-Heptanedithiol, 1-acetate;3-Mercaptoheptyl acetate [FHFI];UNII-4DR80W0YR1;1-Heptanol, 3-mercapto-, 1-acetate;4DR80W0YR1;3-Mercapto-1-heptyl acetate;3-sulanylheptyl acetate;SCHEMBL3244031;DTXSID40970213;CHEBI:168942;Acetic acid 3-mercaptoheptyl ester;J3.604.149H;Q27259456

Chemical Property of 3-Mercaptoheptyl acetate

Chemical Property:

• Vapor Pressure: 0.0171mmHg at 25°C
• Boiling Point: 254.6±23.0 °C(Predicted)
• PKA: 10.51±0.10(Predicted)
• Density: 0.975±0.06 g/cm3(Predicted)
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 190.10275099
• Heavy Atom Count: 12
• Complexity: 126

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCCCC(CCOC(=O)C)S

Technology Process of 3-Mercaptoheptyl acetate

There total 20 articles about 3-Mercaptoheptyl 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: 53.0%

acetic anhydride (108-24-7) + (±)-3-mercapto-1-heptanol → 3-mercaptoheptyl acetate (548774-80-7)

Guidance literature:

With pyridine; at -20 ℃; for 8h;

DOI:10.3184/174751914X13989627250405

Reference yield:

E-hept-2-enoic acid (10352-88-2) → 3-mercaptoheptyl acetate (548774-80-7)

Guidance literature:

Multi-step reaction with 5 steps

1: lithium aluminium tetrahydride

2: 3-chloro-benzenecarboperoxoic acid / dichloromethane / 10 h / -25 °C

3: titanium(IV) isopropylate; thiourea / tetrahydrofuran / 2 h / 20 °C / Inert atmosphere

4: sodium bis(2-methoxyethoxy)aluminium dihydride / tetrahydrofuran; toluene / 6 h / 0 - 20 °C / Inert atmosphere

5: pyridine / 8 h / -20 °C

With pyridine; titanium(IV) isopropylate; lithium aluminium tetrahydride; thiourea; 3-chloro-benzenecarboperoxoic acid; sodium bis(2-methoxyethoxy)aluminium dihydride; In tetrahydrofuran; dichloromethane; toluene;

DOI:10.3184/174751914X13989627250405

Reference yield:

E-hept-2-enoic acid (10352-88-2) → (3S)-3-mercapto-1-heptyl acetate (914910-70-6,548774-80-7)

Guidance literature:

Multi-step reaction with 5 steps

1: lithium aluminium tetrahydride

2: diethyl (2S,3S)-tartrate; titanium(IV) isopropylate; tert.-butylhydroperoxide / dichloromethane; decane / 8 h / -20 - -15 °C / Molecular sieve; Inert atmosphere

3: titanium(IV) isopropylate; thiourea / tetrahydrofuran / 2 h / 20 °C / Inert atmosphere

4: sodium bis(2-methoxyethoxy)aluminium dihydride / tetrahydrofuran; toluene / 6 h / 0 - 20 °C / Inert atmosphere

5: pyridine / 8 h / -20 °C

With pyridine; titanium(IV) isopropylate; tert.-butylhydroperoxide; lithium aluminium tetrahydride; diethyl (2S,3S)-tartrate; thiourea; sodium bis(2-methoxyethoxy)aluminium dihydride; In tetrahydrofuran; decane; dichloromethane; toluene; 2: |Sharpless Asymmetric Epoxidation;

DOI:10.3184/174751914X13989627250405

upstream raw materials:

(±)-2,3-epoxy-1-heptanol

(±)-2,3-epithio-1-heptanol

E-hept-2-enoic acid

acetic anhydride