Benzene, (2,2-dimethyl-1-methylenepropyl)-

Base Information

• Chemical Name: Benzene, (2,2-dimethyl-1-methylenepropyl)-
• CAS No.: 5676-29-9
• Molecular Formula: C12H16
• Molecular Weight: 160.259
• DSSTox Substance ID: DTXSID80205314
• Nikkaji Number: J121.072F
• Wikidata: Q83078864
• Mol file: 5676-29-9.mol

Synonyms:5676-29-9;Benzene, (2,2-dimethyl-1-methylenepropyl)-;Styrene, .alpha.-tert-butyl-;3,3-dimethylbut-1-en-2-ylbenzene;1-tert-Butyl-1-phenylethylene;.alpha.-tert-Butylstyrene;2-Phenyl-3.3-dimethylbuten;3,3-Dimethyl-2-phenylbutene;(1-tert-Butylvinyl)benzene #;DTXSID80205314;OJHQXSRIBZMCSR-UHFFFAOYSA-N;(3,3-dimethylbut-1-en-2-yl)benzene;(2,2-Dimethyl-1-methylene-propyl)-benzene

Chemical Property of Benzene, (2,2-dimethyl-1-methylenepropyl)-

Chemical Property:

• Vapor Pressure: 0.223mmHg at 25°C
• Boiling Point: 214.9°Cat760mmHg
• Flash Point: 76.9°C
• PSA: 0.00000
• Density: 0.867g/cm³
• LogP: 3.74590
• XLogP3: 4.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 160.125200510
• Heavy Atom Count: 12
• Complexity: 153

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Benzene, (2,2-dimethyl-1-methylenepropyl)-

There total 35 articles about Benzene, (2,2-dimethyl-1-methylenepropyl)- 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: 96.0%

2,2-dimethylpropiophenone (938-16-9) → (3,3-dimethylbut-1-en-2-yl)benzene (5676-29-9)

Guidance literature:

In tetrahydrofuran; at 0 ℃; for 0.5h;

DOI:10.1021/jo00208a013

Reference yield: 90.0%

3,3-dimethyl-2-phenyl-butan-2-ol (21811-48-3) → (3,3-dimethylbut-1-en-2-yl)benzene (5676-29-9)

Guidance literature:

With potassium hydrogensulfate; In xylene; for 4h; Heating;

DOI:10.1002/prac.199533701105

Reference yield: 88.0%

2,2-dimethylpropiophenone (938-16-9) + Methyltriphenylphosphonium bromide (1779-49-3) → (3,3-dimethylbut-1-en-2-yl)benzene (5676-29-9)

Guidance literature:

Methyltriphenylphosphonium bromide; With n-butyllithium; In tetrahydrofuran; hexane; at -78 - 0 ℃; for 0.5h;

2,2-dimethylpropiophenone; In tetrahydrofuran; hexane; at -78 - 20 ℃; for 19h; Inert atmosphere;

DOI:10.1021/jacs.5b02503

upstream raw materials:

3,3-dimethyl-butan-2-one

3,3-dimethyl-2-phenyl-butan-2-ol

3-hydroxy-4,4-dimethyl-3-phenylpentanoic acid

acetic anhydride

Downstream raw materials:

4,5,5-trimethyl-4-phenyl-[1,2]oxathiolane-2,2-dioxide

(1,2,2-Trimethyl-propyl)-benzene

2,3-dimethyl-3-phenylbutan-2-ol

(+/-)-3,3-dimethyl-2-phenylbutanal