4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoic acid

Base Information

• Chemical Name: 4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoic acid
• CAS No.: 54557-81-2
• Molecular Formula: C₁₂H₁₂O₅
• Molecular Weight: 236.224
• Hs Code.: 2932999099
• DSSTox Substance ID: DTXSID60374512
• Wikidata: Q82163131
• ChEMBL ID: CHEMBL235586
• Mol file: 54557-81-2.mol

Synonyms:54557-81-2;4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoic acid;4-[3,4-(Ethylenedioxy)Phenyl]-4-Oxobutyric Acid;4-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-4-oxo-butyric acid;4-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-4-oxobutanoic acid;MFCD00168683;CHEMBL235586;4-(2,3-dihydro-1,4,benzodioxin-6-yl)-4-oxobutanoic acid;Maybridge1_001974;Oprea1_293366;MLS000120598;SCHEMBL1443787;HMS547B16;DTXSID60374512;LMDXEMFSAHAGGP-UHFFFAOYSA-N;REGID_for_CID_2758835;HMS2258E22;BDBM50371171;STK202623;AKOS000116579;CCG-118476;BS-28537;SMR000097445;BB 0218648;CS-0207146;FT-0616492;EN300-04954;J-513256;2,3-Dihydro-|A-oxo-1,4-benzodioxin-6-butanoic acid;Z56886602;4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutyric acid;4-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-4-oxobutanoicacid

Chemical Property of 4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoic acid

Chemical Property:

• Vapor Pressure: 7.46E-10mmHg at 25°C
• Melting Point: 138 °C
• Boiling Point: 475.6°C at 760 mmHg
• PKA: 4.52±0.17(Predicted)
• Flash Point: 189.1°C
• PSA: 72.83000
• Density: 1.33g/cm³
• LogP: 1.50530
• Storage Temp.: 2-8°C
• XLogP3: 0
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 236.06847348
• Heavy Atom Count: 17
• Complexity: 301

Purity/Quality:

98%min ^*data from raw suppliers

4-[3,4-(Ethylenedioxy)phenyl]-4-oxobutyricacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1COC2=C(O1)C=CC(=C2)C(=O)CCC(=O)O

Technology Process of 4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoic acid

There total 2 articles about 4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoic acid 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: 90.0%

4-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-4-oxo-butyric acid ethyl ester (951889-31-9) → 3-(6-<1,4>benzodioxanylcarbonyl)propionic acid (54557-81-2)

Guidance literature:

With sodium hydroxide; for 2h; Heating;

DOI:10.1016/j.bmc.2007.04.050

Reference yield:

succinic acid anhydride (108-30-5) + benzo-1,4-dioxane (493-09-4) → 3-(6-<1,4>benzodioxanylcarbonyl)propionic acid (54557-81-2)

Guidance literature:

With aluminium trichloride; nitrobenzene;

Reference yield: 99.0%

3-(6-<1,4>benzodioxanylcarbonyl)propionic acid (54557-81-2) → 5-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-dihydro-furan-2-one (860689-19-6)

Guidance literature:

With sodium tetrahydroborate; In methanol; at 20 ℃; for 4h;

DOI:10.1016/j.bmc.2007.04.050

upstream raw materials:

succinic acid anhydride

benzo-1,4-dioxane

4-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-4-oxo-butyric acid ethyl ester

Downstream raw materials:

5-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-dihydro-furan-2-one

4-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-4-oxo-butyric acid ethyl ester