Spectraban

Base Information

• Chemical Name: Spectraban
• CAS No.: 21245-01-2
• Deprecated CAS: 79762-84-8,90803-54-6
• Molecular Formula: C₁₄H₂₁NO₂
• Molecular Weight: 235.326
• Hs Code.: 29224999
• European Community (EC) Number: 244-288-8
• UNII: 956679A27P
• DSSTox Substance ID: DTXSID3046580
• Nikkaji Number: J208.411B
• Wikipedia: Padimate_A
• Wikidata: Q27271746
• ChEMBL ID: CHEMBL1358100
• Mol file: 21245-01-2.mol

Synonyms:3-Methylbutyl 4-(dimethylamino)benzoate;isoamyl 4-N,N-dimethylaminobenzoate;Spectraban

Chemical Property of Spectraban

Chemical Property:

• Vapor Pressure: 0.000132mmHg at 25°C
• Melting Point: 31-36℃
• Refractive Index: n20/D 1.553(lit.)
• Boiling Point: 337.9 °C at 760 mmHg
• PKA: 2.43±0.12(Predicted)
• Flash Point: 117.8 °C
• PSA: 29.54000
• Density: 1.015 g/cm³
• LogP: 2.95550
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: soluble in Methanol
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 235.157228913
• Heavy Atom Count: 17
• Complexity: 230

Purity/Quality:

99% ^*data from raw suppliers

Isoamyl 4-(Dimethylamino)benzoate >98.0%(GC)(T) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CCOC(=O)C1=CC=C(C=C1)N(C)C

Technology Process of Spectraban

There total 2 articles about Spectraban 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: 79.0%

i-Amyl alcohol (123-51-3) + bis(trichloromethyl) carbonate (32315-10-9) + N,N-dimethyl-aniline (121-69-7,77733-26-7) → p-dimethylaminobenzoic acid isoamyl ester (21245-01-2)

Guidance literature:

bis(trichloromethyl) carbonate; N,N-dimethyl-aniline; In chlorobenzene; at 60 ℃; for 2h;

i-Amyl alcohol; In chlorobenzene; at 30 ℃;

Reference yield:

C81H132N2O65*C14H21NO2 → C81H132N2O65 + p-dimethylaminobenzoic acid isoamyl ester (21245-01-2)

Guidance literature:

In water; at 25 ℃; Equilibrium constant;

DOI:10.1246/cl.1994.167

Reference yield: 60.0%

p-dimethylaminobenzoic acid isoamyl ester (21245-01-2) + bis(pinacol)diborane (73183-34-3) → isopentyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-benzoate

Guidance literature:

With air; In 1,4-dioxane; at 20 ℃; for 48h; Irradiation;

DOI:10.1021/acs.orglett.1c03590

upstream raw materials:

i-Amyl alcohol

bis(trichloromethyl) carbonate

N,N-dimethyl-aniline

Refernces

• 1、 Wang, Yong,Ueno, Akihiko,Toda, Fujio. "Synthesis of a Cyclodextrin Heterodimer Having α- and β-Cyclodextrin Units and Its Cooperative and Site-Specific Binding". . p. 167 - 170. Retrieved 2007/10/02.