Octyl dimethyl 4-aminobenzoic acid

Base Information

• Chemical Name: Octyl dimethyl 4-aminobenzoic acid
• CAS No.: 58817-05-3
• Molecular Formula: C₁₇H₂₇NO₂
• Molecular Weight: 277.407
• UNII: 3X64HWP88S
• DSSTox Substance ID: DTXSID70207549
• Nikkaji Number: J83.370C
• Wikidata: Q27258166
• Mol file: 58817-05-3.mol

Synonyms:4-amino-2,3-dimethyl-5-octylbenzoic acid;octyl dimethyl 4-aminobenzoic acid;octyl dimethyl p-aminobenzoic acid;octyldimethyl-p-aminobenzoic acid

Chemical Property of Octyl dimethyl 4-aminobenzoic acid

Chemical Property:

• Refractive Index: 1.5420 (estimate)
• Boiling Point: 387.8°Cat760mmHg
• PKA: 2.43±0.12(Predicted)
• Flash Point: 124.1°C
• PSA: 29.54000
• Density: 0.987g/cm³
• LogP: 4.26990
• XLogP3: 5.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 10
• Exact Mass: 277.204179104
• Heavy Atom Count: 20
• Complexity: 258

Purity/Quality:

99% ^*data from raw suppliers

OctylDimethylPABA ^*data from reagent suppliers

Safty Information:

• Safety Statements: A mild human skin irritant. See also ESTERS. "> ESTERS. When heated to decomposition it emits toxic fumes of NOx." target="_blank">A mild human skin irritant. See also ESTERS.

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCOC(=O)C1=CC=C(C=C1)N(C)C
• Uses: Octyl Dimethyl PABA is used as a sunscreen agent in many cosmetic products.

Technology Process of Octyl dimethyl 4-aminobenzoic acid

There total 2 articles about Octyl dimethyl 4-aminobenzoic 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:

octanol (111-87-5) + p-N,N-dimethylaminobenzoic acid (619-84-1) → octyl 4-(N,N-dimethylamino)benzoate (58817-05-3)

Guidance literature:

In benzene; Heating;

DOI:10.1016/j.saa.2004.01.011

Reference yield:

1-bromo-octane (111-83-1) + p-N,N-dimethylaminobenzoic acid (619-84-1) → octyl 4-(N,N-dimethylamino)benzoate (58817-05-3)

Guidance literature:

With tetrabutylammomium bromide; potassium carbonate; at 140 ℃; for 0.05h; Product distribution; Irradiation; other subsituted benzoic acids or their potassium salts; also in the presence of Aliquat 336; var. temp. and time; also without irradiation;

DOI:10.1016/0040-4020(96)00321-3

upstream raw materials:

1-bromo-octane

p-N,N-dimethylaminobenzoic acid

octanol