3-Heptyne

Base Information

• Chemical Name: 3-Heptyne
• CAS No.: 2586-89-2
• Molecular Formula: C7H12
• Molecular Weight: 96.1723
• Hs Code.: 2901299090
• European Community (EC) Number: 219-967-7
• UNII: ASI2RQ5WEI
• DSSTox Substance ID: DTXSID10180509
• Nikkaji Number: J132.798D
• Wikidata: Q30098653
• Mol file: 2586-89-2.mol

Synonyms:3-Heptyne;Hept-3-yne;2586-89-2;ASI2RQ5WEI;1-Ethyl-2-propylacetylene;EINECS 219-967-7;UNII-ASI2RQ5WEI;3-Heptyne, 97%;DTXSID10180509;MFCD00039960;AKOS015842686;FT-0615777;J-016152

Chemical Property of 3-Heptyne

Chemical Property:

• Vapor Pressure: 31.7mmHg at 25°C
• Melting Point: -130.5°C
• Refractive Index: n20/D 1.4225(lit.)
• Boiling Point: 107.4°Cat760mmHg
• Flash Point: 5.3°C
• PSA: 0.00000
• Density: 0.754g/cm³
• LogP: 2.19990
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 96.093900383
• Heavy Atom Count: 7
• Complexity: 78.7

Purity/Quality:

98%min ^*data from raw suppliers

3-Heptyne 97% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: F,Xi
• Statements: 11-36/37/38
• Safety Statements: 16-26-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCC#CCC

Technology Process of 3-Heptyne

There total 20 articles about 3-Heptyne 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: 76.0%

5-butyl-4-propyl-[1,2,3]selenadiazole → hept-3-yne (2586-89-2)

Guidance literature:

With ethyl acrylate; at 130 ℃; for 15h;

DOI:10.1016/S0022-328X(00)00484-8

Reference yield:

diethyl sulfate (64-67-5) + 2,3-Dichloroprop-1-ene (78-88-6) → 2-Pentyne (627-21-4) + 1-penten (109-67-1) + hept-3-yne (2586-89-2)

Guidance literature:

2,3-Dichloroprop-1-ene; With zinc;

With lithium; In tetrahydrofuran; at -100 - -20 ℃;

diethyl sulfate; In tetrahydrofuran;

DOI:10.1016/S0022-328X(01)01195-0

Reference yield:

4-chloro-hept-3-ene (2431-24-5) → hept-3-yne (2586-89-2) + 1-Heptyne (628-71-7)

Guidance literature:

With sodium amide; xylene; at 130 ℃;

upstream raw materials:

diethyl sulfate

NaCC(n-C₃H₇)

4,4-dichloroheptane

4-chloro-hept-3-ene

Downstream raw materials:

4-heptanone

1-Heptyne

heptan-3-one

C₁₄H₂₁N

Refernces

• 1、 Nishiyama, Yutaka,Hada, Yasunobu,Iwase, Kuniko,Sonoda, Noboru. "The reaction of 1,2,3-selenadiazole with olefins". . p. 488 - 493. Retrieved 2000.
• 2、 Schulze, Christian,Schwarz, Helmut. "Mn(I)-Induced 1,6-Demethanation across the CC Triple Bond of Linear Alkynes in the Gas Phase. A Case for the Generation of Manganese Cycloalkynes?". . p. 67 - 70. Retrieved 2007/10/02.