8-Phenyloctanoic acid

Base Information

• Chemical Name: 8-Phenyloctanoic acid
• CAS No.: 26547-51-3
• Molecular Formula: C14H20O2
• Molecular Weight: 220.312
• Hs Code.: 2916399090
• European Community (EC) Number: 670-943-6
• DSSTox Substance ID: DTXSID30334300
• Nikkaji Number: J401.123F
• Wikidata: Q72497989
• Mol file: 26547-51-3.mol

Synonyms:8-Phenyloctanoic acid;26547-51-3;Benzeneoctanoic acid;MFCD00037802;8-phenyl octanoic acid;8-phenyl-octanoic acid;SCHEMBL1008045;DTXSID30334300;AMY15491;BBA54751;AKOS015840678;AS-57321;SY032391;1-(4-PYRIDINYL)-4-TOSYLIMIDAZOLE;CS-0333411;FT-0621577;J-016468

Chemical Property of 8-Phenyloctanoic acid

Chemical Property:

• Appearance/Colour: liquid
• Vapor Pressure: 3.98E-06mmHg at 25°C
• Melting Point: 27 °C
• Refractive Index: 1.5020
• Boiling Point: 369.9 °C at 760 mmHg
• PKA: 4.78±0.10(Predicted)
• Flash Point: 266.9 °C
• PSA: 37.30000
• Density: 1.02 g/cm³
• LogP: 3.65430
• Storage Temp.: 2-8°C
• Water Solubility.: Insoluble in water.
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 220.146329876
• Heavy Atom Count: 16
• Complexity: 183

Purity/Quality:

97% ^*data from raw suppliers

8-Phenyloctanoic acid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: R36/38:Irritating to eyes and skin.
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36:Wear suitable prot

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CCCCCCCC(=O)O
• Uses: 8-Phenyloctanoic acid is an n- phenylalkanoic acids which is an intermediate that support bacterial growth. Pseudomonas p utida disrupted in the gene that encodes the 3-ketoacyl-CoA thiolase (fadA), was cultured in a chemically defined medium containing 8-Phenyloctanoic acid as aromatic fatty acids.

Technology Process of 8-Phenyloctanoic acid

There total 14 articles about 8-Phenyloctanoic 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: 97.0%

8-phenyloct-7-enoic acid → 8-phenyloctanoic acid (26547-51-3)

Guidance literature:

With palladium 10% on activated carbon; hydrogen; In ethanol; at 20 ℃; Flow reactor;

DOI:10.1021/acs.jmedchem.9b01287

Reference yield: 83.0%

phenethylmagnesium bromide (3277-89-2) + 6-bromohexanoic acid (4224-70-8) → 8-phenyloctanoic acid (26547-51-3)

Guidance literature:

6-bromohexanoic acid; With 1-methyl-pyrrolidin-2-one; tert-butylmagnesium chloride; In tetrahydrofuran; at -78 ℃; for 0.166667h; Inert atmosphere;

phenethylmagnesium bromide; With buta-1,3-diene; nickel dichloride; In tetrahydrofuran; for 1h; under 760.051 Torr; Inert atmosphere; Cooling with ice;

DOI:10.1002/chem.201204222

Reference yield:

6-oxo-8-phenylheptanoic acid (53668-48-7) → 8-phenyloctanoic acid (26547-51-3)

Guidance literature:

With hydrogenchloride; amalgamated zinc;

upstream raw materials:

5-(3-phenyl-propyl)-thiophene-2-carboxylic acid

8-phenyloct-5-enoic acid

6-oxo-8-phenylheptanoic acid

(6-bromohexyl)benzene

Downstream raw materials:

8-phenyloctanoyl chloride

C₆₀H₈₃NO₁₅

3-[1-methyl-4-(8-phenyl-octanoyl)-1H-pyrrol-2-yl]-acrylic acid

3-[1-methyl-4-(8-phenyl-octanoyl)-1H-pyrrol-2-yl]-acrylic acid ethyl ester