2-Heptyne

Base Information

• Chemical Name: 2-Heptyne
• CAS No.: 1119-65-9
• Molecular Formula: C7H12
• Molecular Weight: 96.1723
• Hs Code.: 29012990
• European Community (EC) Number: 214-285-6
• NSC Number: 63874
• DSSTox Substance ID: DTXSID90149770
• Nikkaji Number: J102.033A
• Mol file: 1119-65-9.mol

Synonyms:2-HEPTYNE;1119-65-9;Hept-2-yne;1-Methyl-2-butylacetylene;EINECS 214-285-6;2-Heptyne, 98%;NSC63874;n-Butylmethylacetylene;n-C4H9C.$.CCH3;2-HEPTYNE, 98%,;DTXSID90149770;MFCD00039970;NSC 63874;NSC-63874;AKOS015841151;CS-0204679;FT-0612490;H0431;D90868;J-002677;2-(5,5-Dimethyl-1,2,3-dioxaborinan-2-yl)benzoic acid ethyl ester

Chemical Property of 2-Heptyne

Chemical Property:

• Vapor Pressure: 26.3mmHg at 25°C
• Melting Point: 11.29°C
• Refractive Index: n20/D 1.423(lit.)
• Boiling Point: 111.9 °C at 760 mmHg
• Flash Point: 8 °C
• PSA: 0.00000
• Density: 0.754 g/cm³
• LogP: 2.19990
• Water Solubility.: 163.5mg/L(25 oC)
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 96.093900383
• Heavy Atom Count: 7
• Complexity: 78.7

Purity/Quality:

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

2-Heptyne ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F, Xi
• Hazard Codes: F,Xi
• Statements: 11-36/37/38
• Safety Statements: 16-26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCC#CC

Technology Process of 2-Heptyne

There total 29 articles about 2-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: 87.0%

C9H18B(1-)*Li(1+) (121826-88-8) → hept-2-yne (1119-65-9) + 1-iodo-1-hexyne (1119-67-1)

Guidance literature:

With iodine; In tetrahydrofuran; diethyl ether; from -78 deg C to 25 deg C;

DOI:10.1016/S0040-4039(00)80450-5

Reference yield: 52.0%

C12H24B(1-)*Li(1+) (121826-81-1) → 5-decyne (1942-46-7) + hept-2-yne (1119-65-9)

Guidance literature:

With iodine; In tetrahydrofuran; at -78 ℃;

DOI:10.1016/S0040-4039(00)80450-5

Reference yield: 41.0%

C16H20B(1-)*Li(1+) → 5,7-dodecadiyne (1120-29-2) + hept-2-yne (1119-65-9)

Guidance literature:

With iodine; In tetrahydrofuran; at -78 ℃;

DOI:10.1016/S0040-4039(00)80450-5

upstream raw materials:

1-Heptyne

1-bromo-2-heptyne

hexenylmagnesium bromide

dimethyl sulfate

Downstream raw materials:

n-pentyl methyl ketone

(Z)-hept-2-ene

heptan-3-one

1-Butyl-2-Methyl-cis-4,5-divinylcyclohexen

Refernces

• 1、 Hosoya, Takamitsu,Wakao, Masahiro,Kondo, Yurie,Doi, Hisashi,Suzuki, Masaaki. "Rapid methylation of terminal acetylenes by the Stille coupling of methyl iodide with alkynyltributylstannanes: A general protocol potentially useful for the synthesis of short-lived 11CH3-labeled PET tracers with a 1-propynyl group". . p. 24 - 27. Retrieved 2004.
• 2、 Maercker, Adalbert,Tatai, Andrea,Grebe, Burkhard,Girreser, Ulrich. "Polylithiumorganic compounds. Part 28. The reaction of allene and alkyl substituted allenes with lithium metal". . p. 1 - 8. Retrieved 2007/10/03.