5-(1,3-Benzodioxol-5-yl)cyclohexane-1,3-dione

Base Information

• Chemical Name: 5-(1,3-Benzodioxol-5-yl)cyclohexane-1,3-dione
• CAS No.: 55579-76-5
• Molecular Formula: C13H12 O4
• Molecular Weight: 232.236
• Hs Code.: 2932999099
• DSSTox Substance ID: DTXSID00380410
• Nikkaji Number: J1.177.288I
• Wikidata: Q82170634
• Mol file: 55579-76-5.mol

Synonyms:55579-76-5;5-(1,3-benzodioxol-5-yl)cyclohexane-1,3-dione;5-(2H-1,3-Benzodioxol-5-Yl)Cyclohexane-1,3-Dione;5-[3,4-(Methylenedioxy)phenyl]-1,3-cyclohexanedione;5-(Benzo[d][1,3]dioxol-5-yl)cyclohexane-1,3-dione;Maybridge1_003278;Oprea1_651765;1,3-Cyclohexanedione, 5-(1,3-benzodioxol-5-yl)-;SCHEMBL5330757;HMS550M22;DTXSID00380410;BNXUYPAIVILSTN-UHFFFAOYSA-N;MFCD00111711;AKOS015889606;CS-0331774;FT-0619559;5-(1,3-Benzodioxole-5-yl)cyclohexane-1,3-dione;5-benzo[1,3]dioxol-5-yl-cyclohexane-1,3-dione;A923892;5-[3,4-(Methylenedioxy)phenyl]-1,3-cyclohexanedione, 97%

Chemical Property of 5-(1,3-Benzodioxol-5-yl)cyclohexane-1,3-dione

Chemical Property:

• Vapor Pressure: 4.77E-07mmHg at 25°C
• Melting Point: 179-181 °C(lit.)
• Boiling Point: 413.5°Cat760mmHg
• PKA: 4.92±0.20(Predicted)
• Flash Point: 187.3°C
• PSA: 52.60000
• Density: 1.328g/cm³
• LogP: 1.82100
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 232.07355886
• Heavy Atom Count: 17
• Complexity: 322

Purity/Quality:

99%, ^*data from raw suppliers

5-(1,3-Benzodioxol-5-yl)cyclohexane-1,3-dione ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(CC(=O)CC1=O)C2=CC3=C(C=C2)OCO3

Technology Process of 5-(1,3-Benzodioxol-5-yl)cyclohexane-1,3-dione

There total 1 articles about 5-(1,3-Benzodioxol-5-yl)cyclohexane-1,3-dione 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-(benzo[d][1,3]dioxol-5-yl)cyclohexane-1,3-dione (55579-76-5)

Guidance literature:

Reference yield: 100.0%

5-(benzo[d][1,3]dioxol-5-yl)cyclohexane-1,3-dione (55579-76-5) + 2-bromo-5-methoxy-benzoic acid (22921-68-2) → 2-bromo-5-methoxy-benzoic acid 5-benzo[1,3]dioxol-5-yl-3-oxo-cyclohex-1-enyl ester

Guidance literature:

With 2-chloro-1-methyl-pyridinium iodide; triethylamine; In tetrahydrofuran; at 20 ℃;

DOI:10.1016/S0040-4039(99)01543-9

Reference yield: 97.0%

chloroacetic acid ethyl ester (105-39-5) + 5-(benzo[d][1,3]dioxol-5-yl)cyclohexane-1,3-dione (55579-76-5) + N-allyl isothiocyanate (57-06-7,58391-87-0) → 2-(3-allyl-4-oxothiazolidin-2-ylidene)-5-(benzo[d][1,3]dioxol-5-yl)cyclohexane-1,3-dione

Guidance literature:

5-(benzo[d][1,3]dioxol-5-yl)cyclohexane-1,3-dione; N-allyl isothiocyanate; With triethylamine sulfate; In neat (no solvent); at 20 ℃; for 0.0833333h; Green chemistry;

chloroacetic acid ethyl ester; In neat (no solvent); at 120 ℃; for 0.533333h; Green chemistry;

DOI:10.1039/c4ra15590d

Downstream raw materials:

C₂₀H₁₈O₄

C₂₀H₁₈O₄

C₁₉H₁₅ClO₃

C₂₀H₁₈O₃S

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