4-Heptylbenzoic acid

Base Information

• Chemical Name: 4-Heptylbenzoic acid
• CAS No.: 38350-87-7
• Molecular Formula: C14H20O2
• Molecular Weight: 220.312
• Hs Code.: 29163990
• European Community (EC) Number: 253-894-1
• UNII: SE3Y941HMO
• DSSTox Substance ID: DTXSID9068089
• Nikkaji Number: J163.004K
• Wikidata: Q81994797
• ChEMBL ID: CHEMBL1161942
• Mol file: 38350-87-7.mol

Synonyms:4-Heptylbenzoic acid;38350-87-7;4-n-heptylbenzoic acid;Benzoic acid, 4-heptyl-;4-Heptylbenzoicacid;p-Heptylbenzoic acid;SE3Y941HMO;EINECS 253-894-1;4-heptylbenzoate;UNII-SE3Y941HMO;4-Heptylbenzoic acid, 97%;4-Heptylbenzoic Acid, 98%;SCHEMBL503648;CHEMBL1161942;DTXSID9068089;MFCD00009722;AKOS002685623;CS-W014248;AS-57329;FT-0639460;H0774;D90948;A824118;W-106490;EJV

Chemical Property of 4-Heptylbenzoic acid

Chemical Property:

• Appearance/Colour: white micro-crystalline powder
• Vapor Pressure: 2.38E-05mmHg at 25°C
• Melting Point: 98 °C
• Refractive Index: 1.518
• Boiling Point: 345.2 °C at 760 mmHg
• PKA: 4.36±0.10(Predicted)
• Flash Point: 165.1 °C
• PSA: 37.30000
• Density: 1.014 g/cm₃
• LogP: 3.89770
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 5.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 220.146329876
• Heavy Atom Count: 16
• Complexity: 193

Purity/Quality:

98% ^*data from raw suppliers

4-Heptylbenzoic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 36/37-22
• Safety Statements: 37/39-26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCCCCC1=CC=C(C=C1)C(=O)O

Technology Process of 4-Heptylbenzoic acid

There total 8 articles about 4-Heptylbenzoic 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: 95.0%

4-Bromobenzoic acid (586-76-5) + n-heptylmagnesium bromide (13125-66-1) → 4-heptylbenzoic acid (38350-87-7)

Guidance literature:

(1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; In tetrahydrofuran; -78 deg C, 10 min, 20 deg C, 3.5 h;

DOI:10.1016/S0022-328X(96)06794-0

Reference yield:

4-heptylbenzaldehyde (49763-67-9) → 4-heptylbenzoic acid (38350-87-7)

Guidance literature:

With jones reagent; In acetone; for 0.5h; Ambient temperature;

DOI:10.1021/jm00396a013

Reference yield:

heptylbenzene (1078-71-3) → 4-heptylbenzoic acid (38350-87-7)

Guidance literature:

Multi-step reaction with 2 steps

1: trifluoroacetic acid / 80 °C

2: Jones reagent / acetone / 0.5 h / Ambient temperature

With jones reagent; In acetone; trifluoroacetic acid;

DOI:10.1021/jm00396a013

upstream raw materials:

oxalyl dichloride

heptylbenzene

4-heptylbenzaldehyde

4-heptylbenzoyl chloride

Downstream raw materials:

1-heptyl-4-(trifluoromethyl)benzene

methyl 2-(4-heptylphenyl)-1-benzofuran-5-carboxylate

1,2-Bis-(4-heptyl-phenyl)-ethane-1,2-dione

Refernces

• 1、 Bumagin, Nikolai A.,Luzikova, Elena V.. "Palladium catalyzed cross-coupling reaction of Grignard reagents with halobenzoic acids, halophenols and haloanilines". . p. 271 - 273. Retrieved 2007/10/03.
• 2、 Nakai,Konno,Kosuge,Sakuyama,Toda,Arai,Obata,Katsube,Miyamoto,Okegawa,Kawasaki. "New potent antagonists of leukotrienes C4 and D4. 1. Synthesis and structure-activity relationships". . p. 84 - 91. Retrieved 2007/10/02.