Isopentyl 4-nitrobenzoate

Base Information

• Chemical Name: Isopentyl 4-nitrobenzoate
• CAS No.: 38120-06-8
• Molecular Formula: C12H15 N O4
• Molecular Weight: 237.255
• Hs Code.: 2916399090
• European Community (EC) Number: 253-788-5
• NSC Number: 6031
• UNII: F8PXU2K9RP
• DSSTox Substance ID: DTXSID70191530
• Nikkaji Number: J195.906I
• Wikidata: Q83064050
• Mol file: 38120-06-8.mol

Synonyms:3-methylbutyl 4-nitrobenzoate;Isopentyl 4-nitrobenzoate;38120-06-8;1-Butanol, 3-methyl-, 4-nitrobenzoate;F8PXU2K9RP;1-Butanol, 3-methyl-,1-(4-nitrobenzoate);NSC-6031;EINECS 253-788-5;4-Nitrobenzoic acid, 3-methylbutyl ester;AI3-09433;UNII-F8PXU2K9RP;Isopentyl 4-nitrobenzoate #;Oprea1_159467;DTXSID70191530;NSC6031;4-Nitrobenzoic acid isopentyl ester;NSC 6031;STK969685;AKOS002262464;3-METHYL-1-BUTYL P-NITROBENZOATE;Benzoic acid, 4-nitro, 3-methylbutyl ester

Chemical Property of Isopentyl 4-nitrobenzoate

Chemical Property:

• Vapor Pressure: 4.9E-05mmHg at 25°C
• Boiling Point: 348.8°Cat760mmHg
• Flash Point: 145.1°C
• PSA: 72.12000
• Density: 1.154g/cm³
• LogP: 3.32090
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 237.10010796
• Heavy Atom Count: 17
• Complexity: 264

Purity/Quality:

99% ^*data from raw suppliers

3-Methylbutyl4-Nitrobenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CCOC(=O)C1=CC=C(C=C1)[N+](=O)[O-]
• Uses: 3-Methylbutyl 4-Nitrobenzoate, has shown to be one of the aromatic nitro compounds possessing larvicidal activity. It can also be used as an intermediate in the synthesis of 3-Fluoro-3-methylButan-1-ol (F593630).

Technology Process of Isopentyl 4-nitrobenzoate

There total 3 articles about Isopentyl 4-nitrobenzoate 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: 83.0%

i-Amyl alcohol (123-51-3) + 4-nitrobenzaldehdye (555-16-8) → p-nitrobenzoate of 3-methyl-1-butanol (38120-06-8)

Guidance literature:

With potassium fluoride; In N,N-dimethyl-formamide; at 20 ℃; for 18h;

DOI:10.1002/jccs.201800344

Reference yield: 60.0%

i-Amyl alcohol (123-51-3) + 4-nitrobenzamide (619-80-7) → p-nitrobenzoate of 3-methyl-1-butanol (38120-06-8)

Guidance literature:

With trifluoroacetic acid; In toluene; at 130 ℃; for 18h; Sealed tube;

DOI:10.1002/ejoc.202100645

Reference yield:

i-Amyl alcohol (123-51-3) + 4-nitro-benzoyl chloride (122-04-3) → p-nitrobenzoate of 3-methyl-1-butanol (38120-06-8)

Guidance literature:

With pyridine;

upstream raw materials:

i-Amyl alcohol

4-nitro-benzoyl chloride

4-nitrobenzaldehdye

4-nitrobenzamide

Downstream raw materials:

isopentyl 4-aminobenzoate

3-fluoro-3-methylbutyl 4-nitrobenzoate