2-Butanone, 1-(1,3-benzodioxol-5-yl)-

Base Information

• Chemical Name: 2-Butanone, 1-(1,3-benzodioxol-5-yl)-
• CAS No.: 23023-13-4
• Molecular Formula: C11H12 O3
• Molecular Weight: 192.214
• Hs Code.: 2932999099
• European Community (EC) Number: 245-384-2
• DSSTox Substance ID: DTXSID3066847
• Nikkaji Number: J318.385H
• Wikidata: Q81993417
• Mol file: 23023-13-4.mol

Synonyms:23023-13-4;2-Butanone, 1-(1,3-benzodioxol-5-yl)-;1-(1,3-Benzodioxol-5-yl)butan-2-one;1-(3,4-Methylenedioxyphenyl)-2-butanone;1-(Benzo[d][1,3]dioxol-5-yl)butan-2-one;1-(1,3-Benzodioxol-5-yl)-2-butanone;1-[3,4-(Methylenedioxy)phenyl]-2-butanone;1-(3,4-METHYLENEDIOXY)PHENYL-2-BUTANONE;EINECS 245-384-2;1-(3,4-Methylenedioxyphenyl)butanone-2;1-(2H-1,3-BENZODIOXOL-5-YL)BUTAN-2-ONE;2-Butanone,1-(1,3-benzodioxol-5-yl)-;SCHEMBL7495851;DTXSID3066847;MFCD02093417;AKOS006230419;1-(3,4-Methylenedioxy)phenyl)-2-butanone;FT-0605588;2-Butanone, 1-[3,4-(methylenedioxy)phenyl]-;1-(3,4-Methylenedioxy)phenyl-2-butanone, AldrichCPR

Chemical Property of 2-Butanone, 1-(1,3-benzodioxol-5-yl)-

Chemical Property:

• Vapor Pressure: 0.00198mmHg at 25°C
• Refractive Index: 1.5375
• Boiling Point: 291.2°Cat760mmHg
• Flash Point: 120.7°C
• PSA: 35.53000
• Density: 1.175g/cm³
• LogP: 1.93690
• Water Solubility.: It is insoluble in water.
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 192.078644241
• Heavy Atom Count: 14
• Complexity: 215

Purity/Quality:

98%Min ^*data from raw suppliers

1-(3,4-Methylenedioxyphenyl)-2-butanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22
• Safety Statements: 23-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(=O)CC1=CC2=C(C=C1)OCO2
• Uses: 1-(3,4-Methylenedioxy)phenyl-2-butanone, is used as a pharmaceutical intermediate.

Technology Process of 2-Butanone, 1-(1,3-benzodioxol-5-yl)-

There total 4 articles about 2-Butanone, 1-(1,3-benzodioxol-5-yl)- 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:

5-(3-Ethyl-oxiranyl)-benzo[1,3]dioxole → 1-(1,3-benzodioxol-5-yl)butan-2-one (23023-13-4)

Guidance literature:

With sulfuric acid; In methanol; for 2h; Yield given; Heating;

DOI:10.1021/jm00160a035

Reference yield:

piperonal (120-57-0,30024-74-9) → 1-(1,3-benzodioxol-5-yl)butan-2-one (23023-13-4)

Guidance literature:

Multi-step reaction with 4 steps

1: diethyl ether / 8 h / Heating

2: 91 percent / KHSO₄ / Heating

3: HCOOOH / acetone / 10 h / 40 °C

4: 15percent H₂SO₄ / methanol / 2 h / Heating

With potassium hydrogensulfate; Peroxyformic acid; sulfuric acid; In methanol; diethyl ether; acetone;

DOI:10.1021/jm00160a035

Reference yield:

(E)-5-(but-1-en-1-yl)benzo[d][1,3]dioxole (16929-04-7) → 1-(1,3-benzodioxol-5-yl)butan-2-one (23023-13-4)

Guidance literature:

Multi-step reaction with 2 steps

1: HCOOOH / acetone / 10 h / 40 °C

2: 15percent H₂SO₄ / methanol / 2 h / Heating

With Peroxyformic acid; sulfuric acid; In methanol; acetone;

DOI:10.1021/jm00160a035

upstream raw materials:

piperonal

(E)-5-(but-1-en-1-yl)benzo[d][1,3]dioxole

1-(1,3-benzodioxol-5-yl)butan-1-ol

Downstream raw materials:

1-(3,4-Methylenedioxyphenyl)-2-methylaminobutane hydrochloride

1-(3,4-methylenedioxyphenyl)-2-butanamine

MBDB