1,3-Benzodioxole, 5-(diethoxymethyl)-

Base Information

• Chemical Name: 1,3-Benzodioxole, 5-(diethoxymethyl)-
• CAS No.: 40527-42-2
• Molecular Formula: C12H16 O4
• Molecular Weight: 224.257
• Hs Code.: 2932999099
• European Community (EC) Number: 254-956-0
• NSC Number: 20028
• UNII: 6QXA88ATN9
• DSSTox Substance ID: DTXSID5068233
• Nikkaji Number: J50.700H
• Wikidata: Q81994949
• Mol file: 40527-42-2.mol

Synonyms:1,3-Benzodioxole, 5-(diethoxymethyl)-;40527-42-2;Piperonal diethyl acetal;5-(diethoxymethyl)-1,3-benzodioxole;Heliotropin DEA;Piperonal, diethyl acetal;5-Diethoxymethyl-1,3-benzodioxole;EINECS 254-956-0;NSC 20028;BRN 0085612;6QXA88ATN9;AI3-19955;HELIOTROPINE DIETHYL ACETAL;5-Diethoxymethylbenzo[1,3]dioxole;NSC-20028;2-19-00-00143 (Beilstein Handbook Reference);1, 5-(diethoxymethyl)-;UNII-6QXA88ATN9;HELIOTROPINEDIETHYLACETAL;SCHEMBL1358671;DTXSID5068233;NSC20028;MFCD00217005;5-(diethoxymethyl)benzo[d][1,3]dioxole;LS-117351;TOLUENE, .ALPHA.,.ALPHA.-DIETHOXY-3,4-METHYLENEDIOXY-

Chemical Property of 1,3-Benzodioxole, 5-(diethoxymethyl)-

Chemical Property:

• Vapor Pressure: 0.00796mmHg at 25°C
• Refractive Index: 1.4560 (estimate)
• Boiling Point: 276.7 °C at 760 mmHg
• Flash Point: 98.9 °C
• PSA: 36.92000
• Density: 1.141 g/cm³
• LogP: 2.48690
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 224.10485899
• Heavy Atom Count: 16
• Complexity: 203

Purity/Quality:

99.9% ^*data from raw suppliers

5-Diethoxymethylbenzo[1,3]dioxole ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(C1=CC2=C(C=C1)OCO2)OCC

Technology Process of 1,3-Benzodioxole, 5-(diethoxymethyl)-

There total 4 articles about 1,3-Benzodioxole, 5-(diethoxymethyl)- 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: 95.0%

piperonal (120-57-0,30024-74-9) + orthoformic acid triethyl ester (122-51-0) → piperonal diethylacetal (40527-42-2)

Guidance literature:

With Montmorillonite clay KSF; at 70 ℃; for 0.0333333h; Irradiation;

DOI:10.1016/S0040-4039(97)10149-6

Reference yield:

piperonal (120-57-0,30024-74-9) + ethanol (64-17-5) → piperonal diethylacetal (40527-42-2)

Guidance literature:

With ethyl formimidate hydrochloride;

Reference yield:

hydrogenchloride (7647-01-0,15364-23-5) + piperonal (120-57-0,30024-74-9) + ethanol (64-17-5) + orthoformic acid triethyl ester (122-51-0) → piperonal diethylacetal (40527-42-2)

Guidance literature:

upstream raw materials:

piperonal

ethanol

orthoformic acid triethyl ester

hydrogenchloride

Downstream raw materials:

5-methyl-1,3-benzodioxole

Refernces

• 1、 Ding, Jin-Chang,Xu, Rong,Liu, Miao-Chang,Chen, Xi-An,Wu, Hua-Yue. "Gallium triiodide as a highly efficient and mild catalyst for the diethyl acetalization of carbonyl compounds". experimental part. p. 566 - 568. Retrieved 2009/07/18.
• 2、 Leonard, Nicholas M.,Oswald, Matthew C.,Freiberg, Derek A.,Nattier, Bryce A.,Smith, Russell C.,Mohan, Ram S.. "A simple and versatile method for the synthesis of acetals from aldehydes and ketones using bismuth triflate". . p. 5202 - 5207. Retrieved 2007/10/03.