4-Nitrophenyl caprylate

Base Information

• Chemical Name: 4-Nitrophenyl caprylate
• CAS No.: 1956-10-1
• Molecular Formula: C14H19NO4
• Molecular Weight: 265.309
• Hs Code.: 29159000
• European Community (EC) Number: 628-560-7
• NSC Number: 122034
• DSSTox Substance ID: DTXSID4075166
• Nikkaji Number: J465.472B
• Wikidata: Q72495614
• ChEMBL ID: CHEMBL3272669
• Mol file: 1956-10-1.mol

Synonyms:4-nitrophenyloctanoate;octanoic acid, 4-nitrophenyl ester;p-nitrophenyl caprylate;para-nitrophenyl octanoate

Chemical Property of 4-Nitrophenyl caprylate

Chemical Property:

• Appearance/Colour: Liquid
• Vapor Pressure: 6.16E-06mmHg at 25°C
• Refractive Index: n20/D 1.511
• Boiling Point: 378.7 ºC at 760 mmHg
• Flash Point: 149.1 ºC
• PSA: 72.12000
• Density: 1.115 g/cm³
• LogP: 4.38390
• Storage Temp.: 2-8°C
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 265.13140809
• Heavy Atom Count: 19
• Complexity: 280

Purity/Quality:

98%, ^*data from raw suppliers

4-Nitrophenyl caprylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 43
• Safety Statements: 36/37

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCCCCC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]

Technology Process of 4-Nitrophenyl caprylate

There total 8 articles about 4-Nitrophenyl caprylate 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: 75.0%

lauric acid (143-07-7) + 4-nitro-phenol (100-02-7,78813-13-5,89830-32-0) → p-nitrophenyl-caprylate (1956-10-1)

Guidance literature:

With ytterbium(III) triflate; at 160 ℃; for 6h; Neat (no solvent); Inert atmosphere;

DOI:10.3184/030823409X12511347683523

Reference yield: 71.0%

4-nitro-phenol (100-02-7,78813-13-5,89830-32-0) + n-octanoic acid chloride (111-64-8) → p-nitrophenyl-caprylate (1956-10-1)

Guidance literature:

In 1,4-dioxane; pyridine; for 2h; Ambient temperature;

DOI:10.1002/jps.2600710713

Reference yield: 54.0%

4-nitro-phenol (100-02-7,78813-13-5,89830-32-0) + Octanoic acid (124-07-2) → p-nitrophenyl-caprylate (1956-10-1)

Guidance literature:

With methyl 4,5-dichloro-6-oxopyridazine-1(6H)-carboxylate; In toluene; for 6h; Reflux;

DOI:10.1002/adsc.201501177

upstream raw materials:

Heptyl-thiooctanoat

Octanoic acid

4-Nitrophenyl chloroformate

4-nitro-phenol

Downstream raw materials:

4-nitro-phenol

Octanoylsulfanyl-acetic acid

2,2,2-trifluoroethyl octanoate

N-acetylglycine

Refernces

• 1、 Moon, Hyun Kyung,Sung, Gi Hyeon,Kim, Bo Ram,Park, Jong Keun,Yoon, Yong-Jin,Yoon, Hyo Jae. "One for Many: A Universal Reagent for Acylation Processes". supporting information. p. 1725 - 1730. Retrieved 2016/06/09.
• 2、 Steudle, Anne K.,Subinya, Mireia,Nestl, Bettina M.,Stubenrauch, Cosima. "Hydrolysis of hydrophobic esters in a bicontinuous microemulsion catalysed by lipase B from Candida antarctica". . p. 2691 - 2700. Retrieved 2015/01/30.