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

octadec-6-yne

2-octyn-1-ol

10,12-octadecadiynoic acid

Refernces

Stereospecific Total Synthesis of Dimorphecolic Acid, 5(S)-HETE, and 12(S)-Hete

10.1246/cl.1988.1785

This research focuses on the first enantiospecific total synthesis of dimorphecolic acid, a compound with significant biological interest due to its role as a self-defensive substance against rice blast disease and its cation-specific ionophoric activity. The study also describes the synthesis of 5(S)-HETE and 12(S)-HETE, which are important monohydroxylated metabolites of arachidonic acid involved in inflammation and other health issues. The purpose of the research is to provide efficient and stereocontrolled routes for synthesizing these compounds, which are difficult to obtain from natural sources, thereby facilitating further biological investigations. The key chemicals used in the synthesis include methyl oleate, t-butyl hydroperoxide (TBHP), D(-) DIPT, Ti(O-i-Pr)4, I2, 1-heptyne, Pd(PPh3)4, CuI, and various reagents for specific reactions such as hydroborations and oxidative work-ups. The study concludes that the synthesized dimorphecolic acid from the rice plant exists as a mostly racemic mixture with the (S)-enantiomer being predominant, and the methods developed are applicable for synthesizing other HETEs, including 12(S)-HETE and 5(S)-HETE, with high optical purity and yield.

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