4-Oxo-4-(4-propylphenyl)butanoic acid

Base Information

• Chemical Name: 4-Oxo-4-(4-propylphenyl)butanoic acid
• CAS No.: 57821-78-0
• Molecular Formula: C13H16O3
• Molecular Weight: 220.26
• Hs Code.: 2918300090
• DSSTox Substance ID: DTXSID60352390
• Wikidata: Q82129512
• ChEMBL ID: CHEMBL1379384
• Mol file: 57821-78-0.mol

Synonyms:4-oxo-4-(4-propylphenyl)butanoic acid;57821-78-0;4-(4-n-Propylphenyl)-4-oxobutyric acid;MFCD00173765;SMR000062594;MLS000098355;4-Oxo-4-(4-propylphenyl)butanoicacid;4-oxidanylidene-4-(4-propylphenyl)butanoic acid;Maybridge1_002026;Oprea1_635844;cid_725542;SCHEMBL4265689;CHEMBL1379384;BDBM73278;HMS547E02;DTXSID60352390;ARAPWKABKMIXFP-UHFFFAOYSA-N;HMS2345I12;3-(4-n-propylbenzoyl)propionic acid;AKOS000200431;CCG-236258;4-keto-4-(4-propylphenyl)butyric acid;TS-00500;CS-0236686;FT-0619340;EN300-17227;A831624;J-515908;Z56899140

Chemical Property of 4-Oxo-4-(4-propylphenyl)butanoic acid

Chemical Property:

• Vapor Pressure: 2.13E-07mmHg at 25°C
• Melting Point: 117 °C
• Refractive Index: 1.531
• Boiling Point: 408.3 °C at 760 mmHg
• PKA: 4.57±0.17(Predicted)
• Flash Point: 214.9 °C
• PSA: 54.37000
• Density: 1.112 g/cm³
• LogP: 2.68660
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 220.109944368
• Heavy Atom Count: 16
• Complexity: 240

Purity/Quality:

98%Min ^*data from raw suppliers

4-Oxo-4-(4-propylphenyl)butanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: R36/37/38:Irritating to eyes, respiratory system and skin.
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39:Wear suitable g

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC1=CC=C(C=C1)C(=O)CCC(=O)O

Technology Process of 4-Oxo-4-(4-propylphenyl)butanoic acid

There total 1 articles about 4-Oxo-4-(4-propylphenyl)butanoic 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:

succinic acid anhydride (108-30-5) + phenylpropane (103-65-1) → 4-oxo-4-(4-propyl-phenyl)-butyric acid (57821-78-0)

Guidance literature:

With aluminium trichloride; nitrobenzene;

DOI:10.1021/ja01186a065

Reference yield: 38.0%

4-phenyl-5-(phenylmethyl)-1,3-thiazol-2-amine (905592-30-5) + 4-oxo-4-(4-propyl-phenyl)-butyric acid (57821-78-0) → N-(5-benzyl-4-phenyl-1,3-thiazol-2-yl)-4-oxo-4-(4-propylphenyl)butanamide

Guidance literature:

With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In N,N-dimethyl-formamide; for 48h;

DOI:10.1248/cpb.58.673

Reference yield:

4-oxo-4-(4-propyl-phenyl)-butyric acid (57821-78-0) → 4-(4-n-propylphenyl)butanoic acid (25711-53-9)

Guidance literature:

With hydrogenchloride; amalgamated zinc;

DOI:10.1021/ja01186a065

upstream raw materials:

succinic acid anhydride

phenylpropane

Downstream raw materials:

6-(4-propyl-phenyl)-4,5-dihydro-2H-pyridazin-3-one

4-n-propylbenzoic acid

4-(4-n-propylphenyl)butanoic acid

(R)-2-[2-(4-Propyl-phenyl)-ethyl]-pentanedioic acid 5-tert-butyl ester

Refernces

• 1、 Partap, Sangh,Yar, Mohammad Shahar,Hassan, Md. Zaheen,Akhtar, Md. Jawaid,Siddiqui, Anees A.. "Design, Synthesis, and Pharmacological Screening of Pyridazinone Hybrids as Anticonvulsant Agents". . . Retrieved 2017/10/06.
• 2、 Chapman, Kevin T.,Durette, Philippe L.,Caldwell, Charles G.,Sperow, Kelly M.,Niedzwiecki, Lisa M.,Harrison, Richard K.,Saphos, Cheryl,Christen, Amy J.,Olszewski, Julie M.,Moore, Vernon L.,MacCoss, Malcolm,Hagmann, William K.. "Orally active inhibitors of stromelysin-1 (MMP-3)". . p. 803 - 806. Retrieved 2007/10/03.