7-Methyloct-1-yne

Base Information

• Chemical Name: 7-Methyloct-1-yne
• CAS No.: 118864-33-8
• Molecular Formula: C9H16
• Molecular Weight: 124.226
• DSSTox Substance ID: DTXSID10555172
• Wikidata: Q82436441
• Mol file: 118864-33-8.mol

Synonyms:7-methyloct-1-yne;118864-33-8;1-Octyne, 7-methyl- (9CI);7-Methyl-1-octyne;DTXSID10555172;AKOS006237144

Chemical Property of 7-Methyloct-1-yne

Chemical Property:

• PSA: 0.00000
• LogP: 2.83600
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 4
• Exact Mass: 124.125200510
• Heavy Atom Count: 9
• Complexity: 91.9

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CCCCC#C

Technology Process of 7-Methyloct-1-yne

There total 1 articles about 7-Methyloct-1-yne 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:

5-methylhexyl bromide (35354-37-1) + acetylene (74-86-2,25067-58-7) → 7-methyl-1-octyne (118864-33-8)

Guidance literature:

With sodium; Yield given. Multistep reaction; 1) NH₃(l); 2) DMF, 1 h;

Reference yield: 62.0%

7-methyl-1-octyne (118864-33-8) + N-Boc-4-iodoaniline (159217-89-7) → tert-butyl 4-(7-methyloct-1-ynyl)phenylcarbamate (1218817-10-7)

Guidance literature:

With diisopropylamine; bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; In tetrahydrofuran; at 20 ℃; for 3h;

Reference yield:

7-methyl-1-octyne (118864-33-8) → disparlure (29804-22-6,35898-62-5,42991-03-7,54910-51-9,54910-52-0,54910-53-1,54910-54-2,57457-72-4,65634-82-4)

Guidance literature:

Multi-step reaction with 3 steps

1: n-BuLi / 1) diglyme, 80-90 deg C, 6 h; 2) 130-140 deg C, 60 h

2: H₂ / Lindlar / ethanol / Ambient temperature

3: m-chloroperoxybenzoic acid / CH₂Cl₂ / 0 °C

With n-butyllithium; hydrogen; 3-chloro-benzenecarboperoxoic acid; Lindlar's catalyst; In ethanol; dichloromethane;

upstream raw materials:

5-methylhexyl bromide

acetylene

Downstream raw materials:

2-methyloctadec-7-yne

disparlure

tert-butyl 4-(7-methyloct-1-ynyl)phenylcarbamate