4-(4-Octylphenyl)-4-oxobutanoic acid

Base Information

• Chemical Name: 4-(4-Octylphenyl)-4-oxobutanoic acid
• CAS No.: 64779-10-8
• Molecular Formula: C18H26 O3
• Molecular Weight: 290.4
• Hs Code.: 2915601990
• DSSTox Substance ID: DTXSID70379371
• Wikidata: Q82169150
• Mol file: 64779-10-8.mol

Synonyms:4-(4-octylphenyl)-4-oxobutanoic acid;64779-10-8;Benzenebutanoic acid,4-octyl-g-oxo-;4-(4-OCTYLPHENYL)-4-OXOBUTANOICACID;Maybridge1_002265;SCHEMBL3145641;HMS547O21;DTXSID70379371;MFCD00173760;AS-9144;CCG-236304;CS-0319645;FT-0616666

Chemical Property of 4-(4-Octylphenyl)-4-oxobutanoic acid

Chemical Property:

• Vapor Pressure: 2.2E-09mmHg at 25°C
• Melting Point: 91 °C
• Boiling Point: 463.4°C at 760 mmHg
• PKA: 4.57±0.17(Predicted)
• Flash Point: 248.2°C
• PSA: 54.37000
• Density: 1.035g/cm³
• LogP: 4.63710
• XLogP3: 5.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 11
• Exact Mass: 290.18819469
• Heavy Atom Count: 21
• Complexity: 304

Purity/Quality:

98%min ^*data from raw suppliers

4-(4-Octylphenyl)-4-oxobutanoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/37/38:Irritating to eyes, respiratory system and skin.
• Hazard Codes: Xi:Irritant
• 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: CCCCCCCCC1=CC=C(C=C1)C(=O)CCC(=O)O

Technology Process of 4-(4-Octylphenyl)-4-oxobutanoic acid

There total 1 articles about 4-(4-Octylphenyl)-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:

succinic acid anhydride (108-30-5) + Octylbenzene (2189-60-8) → 4-(4-octyl-phenyl)-4-oxo-butyric acid (64779-10-8)

Guidance literature:

With aluminium trichloride; In 1,2-dichloro-ethane; for 4h;

DOI:10.1016/0223-5234(96)85877-6

Reference yield:

4-(4-octyl-phenyl)-4-oxo-butyric acid (64779-10-8) → 4-(4-octyl-phenyl)-butyric acid (207132-59-0)

Guidance literature:

With potassium hydroxide; hydrazine hydrate; In ethylene glycol; at 20 - 160 ℃;

DOI:10.1016/0223-5234(96)85877-6

Reference yield:

4-(4-octyl-phenyl)-4-oxo-butyric acid (64779-10-8) → 4-(4-Octyl-phenyl)-butyraldehyde (183129-88-6)

Guidance literature:

Multi-step reaction with 3 steps

1: hydrazine hydrate, potassium hydroxide / ethane-1,2-diol / 20 - 160 °C

2: NaBH₄, BF₃*OEt₂

3: 2,2,6,6-tetramethyl-1-piperidinyloxy, 5percent aq. sodium bicarbonate, 10percent aq. sodium hypochlorite / toluene / 0.5 h / 0 - 5 °C

With 2,2,6,6-tetramethyl-piperidine-N-oxyl; potassium hydroxide; sodium hypochlorite; sodium tetrahydroborate; boron trifluoride diethyl etherate; sodium hydrogencarbonate; hydrazine hydrate; In ethylene glycol; toluene;

DOI:10.1016/0223-5234(96)85877-6

upstream raw materials:

succinic acid anhydride

Octylbenzene

Downstream raw materials:

4-(4-octyl-phenyl)-butyric acid

4-(4'-n-octylphenyl)butan-1-ol

4-(4-Octyl-phenyl)-butyraldehyde

{2-Amino-5-[2-(4-octyl-phenyl)-ethyl]-thiophen-3-yl}-(2-chloro-phenyl)-methanone

Refernces