7-Oxo-7-phenylheptanoic acid

Base Information

• Chemical Name: 7-Oxo-7-phenylheptanoic acid
• CAS No.: 7472-43-7
• Molecular Formula: C13H16O3
• Molecular Weight: 220.268
• Hs Code.: 2918300090
• NSC Number: 401949
• DSSTox Substance ID: DTXSID00322739
• Nikkaji Number: J1.560.468I
• Wikidata: Q72440294
• Mol file: 7472-43-7.mol

Synonyms:7-Oxo-7-phenylheptanoic acid;7472-43-7;6-Benzoylhexanoic acid;MFCD00039608;NSC 401949;Benzeneheptanoic acid, z-oxo-;6-BENZOYLHEXANOICACID;7-oxo-7-phenyl-heptanoic acid;ALPHA-OXO BENZENEHEPTANOIC ACID;SCHEMBL3378075;7-Oxo-7-phenylheptanoic acid #;DTXSID00322739;CCG-52421;NSC401949;ZB1384;AKOS015965691;NSC-401949;AC-25481;CS-0100709;FT-0620955;F12259;A897888;SR-01000507532;SR-01000507532-1;SR-01000507532-2

Chemical Property of 7-Oxo-7-phenylheptanoic acid

Chemical Property:

• Vapor Pressure: 5.57E-07mmHg at 25°C
• Melting Point: 83-86 °C
• Refractive Index: 1.528
• Boiling Point: 396 °C at 760 mmHg
• PKA: 4.74±0.10(Predicted)
• Flash Point: 207.4 °C
• PSA: 54.37000
• Density: 1.111 g/cm³
• LogP: 2.90440
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 220.109944368
• Heavy Atom Count: 16
• Complexity: 229

Purity/Quality:

99% ^*data from raw suppliers

7-oxo-7-phenylheptanoicacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/37/38:Irritating to eyes, respiratory system and skin.
• Hazard Codes: R36/37/38:Irritating to eyes, respiratory system and skin.
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 7-Oxo-7-phenylheptanoic acid

There total 25 articles about 7-Oxo-7-phenylheptanoic 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%

2-Benzoylcyclohexanone (3580-38-9) → 6-benzoylhexanoic acid (7472-43-7)

Guidance literature:

With iron(III) chloride; water; at 80 ℃; for 16h; Neat (no solvent);

DOI:10.1002/ejoc.201000140

Reference yield: 76.0%

1-Phenylcycloheptene (25308-75-2,71340-35-7,152016-48-3) → 6-benzoylhexanoic acid (7472-43-7)

Guidance literature:

With potassium peroxymonosulfate; 4-iodobenzoic acid; In water; acetonitrile; at 60 ℃; for 3h;

DOI:10.1021/ol1023807

Reference yield: 51.0%

5-hexenoic acid (1577-22-6) + benzaldehyde (100-52-7) → 6-benzoylhexanoic acid (7472-43-7)

Guidance literature:

With chloro(1,5-cyclooctadiene)rhodium(I) dimer; 6-diphenylphosphinomethyl-3-methyl-2-aminopyridine; In toluene; at 150 ℃; for 24h; Inert atmosphere;

DOI:10.1039/c1cc10683j

upstream raw materials:

2-Benzoylcyclohexanone

2-(α-aminobenzylidene)-cyclohexanone

pimelic acid anhydride

benzene

Downstream raw materials:

7-Oxo-7-phenyl-heptanoic acid (3S,8S,9S,10R,13R,14S,17R)-17-((R)-1,5-dimethyl-hexyl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl ester

7-oxo-7-phenyl-heptanal

7-hydroxy-7-phenylheptanoic acid

N-(3-methoxybenzyl)-7-oxo-7-phenylheptanamide

Refernces

• 1、 Sung, Kihyuk,Lee, Mi-hyun,Cheong, Yeon-Joo,Kim, Yu Kwon,Yu, Sungju,Jang, Hye-Young. "Ir(NHC)-Catalyzed Synthesis of β-Alkylated Alcohols via Borrowing Hydrogen Strategy: Influence of Bimetallic Structure". supporting information. p. 3090 - 3097. Retrieved 2021/05/10.
• 2、 Vautravers, Nicolas R.,Regent, Damien D.,Breit, Bernhard. "Inter- and intramolecular hydroacylation of alkenes employing a bifunctional catalyst system". supporting information; experimental part. p. 6635 - 6637. Retrieved 2011/06/27.