3-Penten-1-yne, (3E)- (9CI)

Base Information

• Chemical Name: 3-Penten-1-yne, (3E)- (9CI)
• CAS No.: 2004-69-5
• Molecular Formula: C5H6
• Molecular Weight: 66.1026
• European Community (EC) Number: 850-850-9
• DSSTox Substance ID: DTXSID90878775
• Nikkaji Number: J132.787I,J133.109D
• Wikidata: Q72500083
• Mol file: 2004-69-5.mol

Synonyms:3-Penten-1-yne,(E)- (8CI); E-Pent-2-en-4-yne; trans-2-Penten-4-yne; trans-3-Penten-1-yne

Chemical Property of 3-Penten-1-yne, (3E)- (9CI)

Chemical Property:

• Melting Point: -113°C (estimate)
• Refractive Index: 1.4255 (estimate)
• Boiling Point: 36℃
• Flash Point: -41℃
• PSA: 0.00000
• Density: 0.747
• LogP: 1.19570
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 66.0469501914
• Heavy Atom Count: 5
• Complexity: 69.3

Purity/Quality:

99% ^*data from raw suppliers

(E)-3-Penten-1-yne ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC=CC#C
• Isomeric SMILES: C/C=C/C#C

Technology Process of 3-Penten-1-yne, (3E)- (9CI)

There total 22 articles about 3-Penten-1-yne, (3E)- (9CI) 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: 91.0%

toluene-4-sulfonic acid-1-methylbut-3-ynyl ester (58456-48-7) → pent-3-en-1-yne (2206-23-7,1574-40-9,2004-69-5)

Guidance literature:

With potassium hydroxide; "All" detergent; In water;

DOI:10.1021/ja00310a048

Reference yield: 59.0%

(E)-1-(Triphenyl-λ5-phosphanylidene)-pent-3-en-2-one → pent-3-en-1-yne (2206-23-7,1574-40-9,2004-69-5)

Guidance literature:

at 750 ℃; under 0.01 Torr;

DOI:10.1039/c39850001140

Reference yield:

2,5-dimethylfuran (625-86-5) + methylidyne(-d) radical (13776-70-0) → Ketene (463-51-4) + (E)-3-penten-1-yne (2004-69-5) + pent-1-en-4-yne (871-28-3) + cyclopenta-1,3-diene (542-92-7,25568-84-7,7313-32-8)

Guidance literature:

at 24.84 ℃; Irradiation;

DOI:10.1021/acs.jpca.8b04140

upstream raw materials:

1-butoxy-pent-2-yne

toluene-4-sulfonic acid-1-methylbut-3-ynyl ester

1-Bromo-2-methyl-bicyclo[1.1.0]butane

benzene

Downstream raw materials:

2-trans-8-cis-Deca-2,8-dien-4,6-diin-1-ol

(2E,8E)2,8-decadien-4,6-diyn-1-ol

3-phenyl-5-propenyl-isoxazole

3-Methyl-5-propenyl-isoxazol