4-(2-Methoxy-5-methylphenyl)-4-oxobutanoic acid

Base Information

• Chemical Name: 4-(2-Methoxy-5-methylphenyl)-4-oxobutanoic acid
• CAS No.: 55007-22-2
• Molecular Formula: C12H14 O4
• Molecular Weight: 222.24
• Hs Code.: 2918990090
• NSC Number: 171278
• DSSTox Substance ID: DTXSID80305626
• Wikidata: Q82052326
• Mol file: 55007-22-2.mol

Synonyms:55007-22-2;4-(2-methoxy-5-methylphenyl)-4-oxobutanoic acid;4-(2-Methoxy-5-methyl-phenyl)-4-oxo-butyric acid;4-(2-methoxy-5-methylphenyl)-4-oxo-butyric acid;MFCD00235258;4-(2-methoxy-5-methylphenyl)-4-oxobutyric acid;NSC171278;CBMicro_006356;Oprea1_522932;Oprea1_580790;SCHEMBL10835088;DTXSID80305626;DAVYMGMWMJJLHA-UHFFFAOYSA-N;HMS1676D15;SMSF0005893;AKOS000301522;CB08946;NSC-171278;BIM-0006327.P001;CS-0280299;EN300-04480;4-(2-methoxy-5-methylphenyl)-4-oxobutanoicacid;5-CHLORO-6-PIPERAZIN-1-YL-NICOTINICACID;SR-01000513004;SR-01000513004-1;4-Keto-gamma-(2-methoxy-5-methylphenyl)-butyric acid;4-Keto-gamma-(2-methoxy-5-methylphenyl)butyric acid;Z56886431;4-(2-methoxy-5-methyl-phenyl)-4-oxo-butyric acid, AldrichCPR

Chemical Property of 4-(2-Methoxy-5-methylphenyl)-4-oxobutanoic acid

Chemical Property:

• Vapor Pressure: 1.54E-07mmHg at 25°C
• Melting Point: 115-117 °C
• Boiling Point: 412.4°C at 760 mmHg
• PKA: 4.55±0.17(Predicted)
• Flash Point: 160.3°C
• PSA: 63.60000
• Density: 1.176±0.06 g/cm3(Predicted)
• LogP: 2.05110
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 222.08920892
• Heavy Atom Count: 16
• Complexity: 262

Purity/Quality:

98%min ^*data from raw suppliers

4-(2-methoxy-5-methylphenyl)-4-oxobutanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 22

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1)OC)C(=O)CCC(=O)O

Technology Process of 4-(2-Methoxy-5-methylphenyl)-4-oxobutanoic acid

There total 3 articles about 4-(2-Methoxy-5-methylphenyl)-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:

ethyl-4-keto-γ-(2-methoxy-5-methylphenyl)-butyrate (108124-66-9) → methyl 4-(2-hydroxymethyl-5-ethylphenyl)-4-carbonylbutanoate (55007-22-2)

Guidance literature:

With sodium hydroxide;

Reference yield:

4-(2-hydroxy-5-methylphenyl)-4-oxobutanoic acid (103987-17-3) + dimethyl sulfate (77-78-1) → methyl 4-(2-hydroxymethyl-5-ethylphenyl)-4-carbonylbutanoate (55007-22-2)

Guidance literature:

DOI:10.1021/ja01157a129

Reference yield:

→ methyl 4-(2-hydroxymethyl-5-ethylphenyl)-4-carbonylbutanoate (55007-22-2)

Guidance literature:

/BRN= 237336/, /BRN= 108441/ in Nitrobenzol, AlCl3;

upstream raw materials:

4-(2-hydroxy-5-methylphenyl)-4-oxobutanoic acid

dimethyl sulfate

ethyl-4-keto-γ-(2-methoxy-5-methylphenyl)-butyrate

Downstream raw materials:

5-(2-methoxy-5-methyl-phenyl)-dihydro-furan-2-one

4-(2-hydroxy-5-methylphenyl)-4-oxobutanoic acid

4-(2-methoxy-5-methyl-phenyl)-4-oxo-butyric acid methyl ester

4-(2-methoxy-5-methyl-phenyl)-butyric acid