1-Heptyne

Base Information

• Chemical Name: 1-Heptyne
• CAS No.: 628-71-7
• Molecular Formula: C7H12
• Molecular Weight: 96.1723
• Hs Code.: 29012980
• European Community (EC) Number: 211-051-5
• NSC Number: 9710
• UNII: Z3NF9SSH6K
• DSSTox Substance ID: DTXSID5060857
• Nikkaji Number: J21.022F
• Wikidata: Q2173541
• Mol file: 628-71-7.mol

Synonyms:1-HEPTYNE;628-71-7;hept-1-yne;Amylacetylene;UNII-Z3NF9SSH6K;Z3NF9SSH6K;NSC 9710;NSC-9710;EINECS 211-051-5;Heptyne;1-Heptyne, 98%;Amyl acetylene;NSC9710;MFCD00009529;1-Heptyne--d5;n-C5H11C.$.CH;DTXSID5060857;AKOS015836214;FT-0607880;H0048;EN300-84520;A834053;Q2173541

Chemical Property of 1-Heptyne

Chemical Property:

• Appearance/Colour: clear colorless to light yellow-green liquid
• Vapor Pressure: 93.1 mm Hg ( 37.7 °C)
• Melting Point: -81 °C
• Refractive Index: n20/D 1.408(lit.)
• Boiling Point: 99.7 °C at 760 mmHg
• Flash Point: 28 °F
• PSA: 0.00000
• Density: 0.752 g/cm³
• LogP: 2.19990
• Storage Temp.: Flammables area
• Water Solubility.: Soluble in organic solvents. Insoluble in water.
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 3
• Exact Mass: 96.093900383
• Heavy Atom Count: 7
• Complexity: 63.4

Purity/Quality:

99% ^*data from raw suppliers

1-Heptyne ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F,Xn
• Hazard Codes: F,Xn
• Statements: 11-36/37/38-65
• Safety Statements: 16-26-36-62-9-33

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCCC#C
• Uses: 1-Heptyne is used in the synthesis of (6Z,10E,12Z)-octadeca-6,10,12-trienoic acid and (8Z,12E,14Z)-eicosa-8,12,14-trienoic acid.

Technology Process of 1-Heptyne

There total 77 articles about 1-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: 100.0%

oct-2-ynoic acid (5663-96-7) → 1-Heptyne (628-71-7)

Guidance literature:

With tetrakis(triphenylphosphine) palladium⁽⁰⁾;

DOI:10.1039/c39940000279

Reference yield: 98.0%

1,2-dibromoheptane (42474-21-5) → 1-Heptyne (628-71-7)

Guidance literature:

With 18-crown-6 ether; potassium tert-butylate; In Petroleum ether; at 60 ℃; for 2h;

Reference yield: 86.0%

1,2-dichloro-heptane (10575-87-8) → 1-Heptyne (628-71-7)

Guidance literature:

With 18-crown-6 ether; potassium tert-butylate; In Petroleum ether; at 80 ℃; for 8h;

upstream raw materials:

heptanal

1-Chloropentane

1-Bromopentane

sodium acetylide

Downstream raw materials:

methyl heptanoate

10,12-octadecadiynoic acid

n-pentyl methyl ketone

1,1-diethoxy-2-octyne

Refernces

• 1、 -. "Method for synthesizing terminal alkyne by utilizing 1, 2-dihaloalkane". Paragraph 0025-0027. . Retrieved 2020/04/29.
• 2、 Weber, Sebastian M.,Hilt, Gerhard. "Control of the Regioselectivity in Cobalt- versus Ruthenium-Catalyzed Alder-ene Reaction of Unsymmetrical 1,3-Diynes". supporting information. p. 564 - 567. Retrieved 2017/02/10.