3-Phenylbut-3-enyl acetate

Base Information

• Chemical Name: 3-Phenylbut-3-enyl acetate
• CAS No.: 7306-12-9
• Molecular Formula: C12H14O2
• Molecular Weight: 190.242
• European Community (EC) Number: 230-755-3
• DSSTox Substance ID: DTXSID4052473
• Nikkaji Number: J212.302I
• Wikidata: Q63399274
• Mol file: 7306-12-9.mol

Synonyms:3-phenyl-3-buten-1-yl acetate

Chemical Property of 3-Phenylbut-3-enyl acetate

Chemical Property:

• Vapor Pressure: 0.00242mmHg at 25°C
• Boiling Point: 287.9°Cat760mmHg
• Flash Point: 125°C
• PSA: 26.30000
• Density: 1.01g/cm³
• LogP: 2.65300
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 190.099379685
• Heavy Atom Count: 14
• Complexity: 202

Purity/Quality:

99% ^*data from raw suppliers

2-METHYLENE ACETATE BENZENEPROPANOL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OCCC(=C)C1=CC=CC=C1

Technology Process of 3-Phenylbut-3-enyl acetate

There total 16 articles about 3-Phenylbut-3-enyl acetate 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: 50.0%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + acetic anhydride (108-24-7) + isopropenylbenzene (98-83-9,6144-04-3,25014-31-7,42612-14-6) → 1-acetoxy-3-phenyl-but-3-ene (7306-12-9)

Guidance literature:

With acetic acid;

DOI:10.1021/jm00155a022

Reference yield: 30.0%

4-methyl-4-phenyl-1,3-dioxane (1200-73-3) + ethyl acetate (141-78-6) → 4-phenyl-5,6-dihydro-2H-pyran (3174-81-0) + 1-Methylinden (767-59-9) + 1-acetoxy-3-phenyl-but-3-ene (7306-12-9) + 1-acetoxy-3-phenylbut-2-ene (20883-16-3)

Guidance literature:

With sulfuric acid; at 90 ℃; for 9h; metal ampul;

Reference yield: 18.0%

4-methyl-4-phenyl-1,3-dioxane (1200-73-3) → 4-phenyl-5,6-dihydro-2H-pyran (3174-81-0) + 1-Methylinden (767-59-9) + 1-acetoxy-3-phenyl-but-3-ene (7306-12-9) + 1-acetoxy-3-phenylbut-2-ene (20883-16-3)

Guidance literature:

With sulfuric acid; In ethyl acetate; at 90 ℃; for 9h; metal ampul;

upstream raw materials:

3-phenylbutane-1,3-diol

sodium acetate

acetic anhydride

acetic acid

Downstream raw materials:

2-(1-phenylcyclopropyl)ethanol

2-(1-phenylcyclopropyl)ethyl chloride

2-[2-(1-Phenyl-cyclopropyl)-ethyl]-isoindole-1,3-dione

(+/-)-4-phenyl-cyclohex-4-ene-1r,2c-dicarboxylic acid-anhydride

Refernces

• 1、 Ludeman,Boyd,Regan,Gallo,Zon,Ishii. "Synthesis and antitumor activity of cyclophosphamide analogues. 4. Preparation, kinetic studies, and anticancer screening of 'phenylketophosphamide' and similar compounds related to the cyclophosphamide metabolite aldophosphamide". . p. 716 - 727. Retrieved 2007/10/02.