1-Octadecyne

Base Information

• Chemical Name: 1-Octadecyne
• CAS No.: 629-89-0
• Molecular Formula: C18H34
• Molecular Weight: 250.468
• European Community (EC) Number: 211-114-7
• UNII: 8U6AS2VE7S
• DSSTox Substance ID: DTXSID90212079
• Nikkaji Number: J96.515D
• Wikidata: Q83087112
• Mol file: 629-89-0.mol

Synonyms:1-Octadecyne;629-89-0;octadec-1-yne;Octadecyne;8U6AS2VE7S;EINECS 211-114-7;Cetylacetylene;Hexadecylacetylene;UNII-8U6AS2VE7S;QSPL 036;DTXSID90212079;MFCD00015088;STK050156;AKOS005384967;BS-53270;CS-0186358;FT-0608175;O0128;D91808

Chemical Property of 1-Octadecyne

Chemical Property:

• Vapor Pressure: 0.000908mmHg at 25°C
• Melting Point: 22,5°C
• Refractive Index: 1.4774
• Boiling Point: 180°C 15mm
• Flash Point: 25 °C
• PSA: 0.00000
• Density: 0,803 g/cm3
• LogP: 6.49100
• XLogP3: 8.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 14
• Exact Mass: 250.266051085
• Heavy Atom Count: 18
• Complexity: 184

Purity/Quality:

98%,99%, ^*data from raw suppliers

1-Octadecyne ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Aliphatics, Unsaturated
• Canonical SMILES: CCCCCCCCCCCCCCCCC#C

Technology Process of 1-Octadecyne

There total 12 articles about 1-Octadecyne 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: 100.0%

trimethyl(octadec-1-ynyl)silane → 1-octadecyne (629-89-0)

Guidance literature:

trimethyl(octadec-1-ynyl)silane; With tetrabutyl ammonium fluoride; In tetrahydrofuran; at 0 ℃;

With hydrogenchloride; In tetrahydrofuran; water;

DOI:10.1002/pola.23988

Reference yield: 98.0%

sodium acetylide (1066-26-8) + hexadecanyl bromide (112-82-3) → 1-octadecyne (629-89-0)

Guidance literature:

In 5,5-dimethyl-1,3-cyclohexadiene; N,N-dimethyl-formamide; at 0 - 20 ℃; Inert atmosphere;

DOI:10.1039/c2ob27257a

Reference yield: 97.0%

polymethyl(1-octadecynyl)siloxane → 1-octadecyne (629-89-0)

Guidance literature:

With tetrabutyl ammonium fluoride; In tetrahydrofuran; at 25 ℃; for 12h;

DOI:10.1021/jo034463+

upstream raw materials:

1-iodohexadecane

sodium acetylide

1,2-dibromooctadecane

hexadecanyl bromide

Downstream raw materials:

5,6-di(octadec-1-ynyl)-2-((R)-1-phenylethyl)isoindoline-1,3-dione

methyl 4-[4-(21-docosynyloxy)benzoyl]-benzoate

methyl 4-[4-(21-docosynyloxy)benzoyl]-benzoate

21-docosynyl p-toluenesulfonate

Refernces

• 1、 Mohammad, Innus,Mun, JiYoung,Onorato, Amber,Morton, Martha D.,Saleh, Abdullah I.,Smith, Michael B.. "The influence of distal substitution on the base-induced isomerization of long-chain terminal alkynes". supporting information. p. 4162 - 4165. Retrieved 2017/10/13.
• 2、 Miao, Changcheng,Zhi, Jian,Sun, Shiyuan,Yang, Xi,Hu, Aiguo. "Formation of conjugated polynaphthalene via Bergman cyclization". experimental part. p. 2187 - 2193. Retrieved 2011/04/15.