1,3-Diisopropenylbenzene

Base Information

• Chemical Name: 1,3-Diisopropenylbenzene
• CAS No.: 3748-13-8
• Molecular Formula: C12H14
• Molecular Weight: 158.243
• Hs Code.: 2902909090
• European Community (EC) Number: 223-146-9
• UNII: 536PC64795
• DSSTox Substance ID: DTXSID7027546
• Nikkaji Number: J24.316G
• Wikidata: Q27261066
• ChEMBL ID: CHEMBL3188124
• Mol file: 3748-13-8.mol

Synonyms:1,3-Diisopropenylbenzene;3748-13-8;m-Diisopropenylbenzene;Benzene, 1,3-bis(1-methylethenyl)-;m-Bis(1-methylvinyl)benzene;Benzene, m-diisopropenyl-;m-DIPEB;1,3-di(prop-1-en-2-yl)benzene;1,3-bis(prop-1-en-2-yl)benzene;1,3-Bis(1-methylethenyl)benzene;BRN 2073277;EINECS 223-146-9;DTXSID7027546;UNII-536PC64795;536PC64795;EC 223-146-9;m-diisopropenyl benzene;1,3-diisopropenyl benzene;DTXCID307546;CHEMBL3188124;1,3-Diisopropenylbenzene, 97%;IBVPVTPPYGGAEL-UHFFFAOYSA-;Tox21_200684;MFCD00008584;AKOS015916588;NCGC00248798-01;NCGC00258238-01;BS-51336;LS-29153;CAS-3748-13-8;1,3-Diisopropenylbenzene stabilized with TBC;D1957;FT-0606673;4-(BUTYLAMINOCARBONYL)PHENYLBORONICACID;F71450;1,3-Diisopropenylbenzene, (stabilized with TBC);Q27261066

Chemical Property of 1,3-Diisopropenylbenzene

Chemical Property:

• Vapor Pressure: 0.0968mmHg at 25°C
• Melting Point: -40 °C
• Refractive Index: n20/D 1.556(lit.)
• Boiling Point: 231°Cat760mmHg
• Flash Point: 91.1°C
• PSA: 0.00000
• Density: 0.873g/cm³
• LogP: 3.75280
• Storage Temp.: 2-8°C
• Solubility.: Acetonitrile (Slightly), Chloroform (Slightly)
• Water Solubility.: 5.6mg/L at 25℃
• XLogP3: 4.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 158.109550447
• Heavy Atom Count: 12
• Complexity: 168

Purity/Quality:

99.9% ^*data from raw suppliers

1,3-Diisopropenylbenzene (stabilized with TBC) >97.0%(GC) ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi,N
• Statements: 36/37/38-50/53
• Safety Statements: 26-61-60

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Aromatic Hydrocarbons
• Canonical SMILES: CC(=C)C1=CC(=CC=C1)C(=C)C

Technology Process of 1,3-Diisopropenylbenzene

There total 6 articles about 1,3-Diisopropenylbenzene 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: 68.0%

1,3-diacetylbenzene (6781-42-6) + Methyltriphenylphosphonium bromide (1779-49-3) → 1,3-bis(1-methylethenyl)-benzene (3748-13-8)

Guidance literature:

Methyltriphenylphosphonium bromide; With n-butyllithium; In tetrahydrofuran; at 0 ℃; for 1h; Inert atmosphere;

1,3-diacetylbenzene; In tetrahydrofuran; at 0 - 20 ℃; Inert atmosphere;

DOI:10.1021/acs.joc.9b03501

Reference yield: 65.0%

C18H25ClO4PdS2 → 1,3-bis(1-methylethenyl)-benzene (3748-13-8) + [Pd(μ-methyl thioglycolate(-1H))2]8

Guidance literature:

In diethyl ether; [D₃]acetonitrile; water; at 90 ℃; for 10h; Inert atmosphere; Schlenk technique;

DOI:10.1021/ic403050c

Reference yield: 2.0%

→ 1,3-bis(1-methylethenyl)-benzene (3748-13-8) + 1-isopropyl-3-(prop-1-en-2-yl)benzene (1129-29-9)

Guidance literature:

upstream raw materials:

1,3-bis(1',1'-dimethylhydroxymethyl)benzene

1,3-diacetylbenzene

Methyltriphenylphosphonium bromide

Downstream raw materials:

1-(1-isocyanato-1-methylethyl)-3-(1-methylethenyl)benzene

1,3-bis(1-isocyanato-1-methylethyl)benzene

3-(1-lithio-1,3-dimethylpentyl)-alphamethylstyrene

1-(3-(1,1-dimethoxyethyl)phenyl)ethanone

Refernces

• 1、 Han, Man-Yi,Pan, Hong,Li, Pinhua,Wang, Lei. "Aqueous ZnCl2 Complex Catalyzed Prins Reaction of Silyl Glyoxylates: Access to Functionalized Tertiary α-Silyl Alcohols". . p. 5825 - 5837. Retrieved 2020/05/22.
• 2、 -. "Polymerization of diisopropenylbenzene". . . Retrieved 2008/12/07.