2-Ethylhexyl 4-(dimethylamino)benzoate

Base Information

• Chemical Name: 2-Ethylhexyl 4-(dimethylamino)benzoate
• CAS No.: 21245-02-3
• Deprecated CAS: 127361-11-9,676261-74-8,676261-74-8
• Molecular Formula: C17H27NO2
• Molecular Weight: 277.407
• Hs Code.: 29224999
• European Community (EC) Number: 244-289-3
• UNII: Z11006CMUZ
• DSSTox Substance ID: DTXSID7029320
• Nikkaji Number: J13.349C
• Wikipedia: Padimate_O
• Wikidata: Q6628390
• NCI Thesaurus Code: C84038
• RXCUI: 32786
• Metabolomics Workbench ID: 152719
• ChEMBL ID: CHEMBL1323699
• Mol file: 21245-02-3.mol

Synonyms:2-ethylhexyl 4-(dimethylamino)benzoate;2-ethylhexyl-p-dimethylaminobenzoate;4-N,N'-dimethylamino-benzoic acid, 2-ethylhexyl ester;Arlatone 507;Climacel;escalol 507;padimate O;padimate-O

Chemical Property of 2-Ethylhexyl 4-(dimethylamino)benzoate

Chemical Property:

• Appearance/Colour: Clear to slightly yellow liquid
• Vapor Pressure: 1.25E-07mmHg at 25°C
• Melting Point: 242.5-243.5 °C
• Refractive Index: 1.5421
• Boiling Point: 382.9 °C at 760 mmHg
• PKA: 2.39±0.12(Predicted)
• Flash Point: 121.7 °C
• PSA: 29.54000
• Density: 0.986 g/cm³
• LogP: 4.12580
• Storage Temp.: Refrigerator
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• Water Solubility.: 100μg/L at 20℃
• XLogP3: 5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 9
• Exact Mass: 277.204179104
• Heavy Atom Count: 20
• Complexity: 270

Purity/Quality:

99% ^*data from raw suppliers

Padimate O ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-27-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Uses -> Sunscreens
• Canonical SMILES: CCCCC(CC)COC(=O)C1=CC=C(C=C1)N(C)C
• Uses: Ultraviolet screen Arlatone. padimate O is the drug name for ethylhexyl dimethyl PABA, a sunscreen chemical formerly known as octyl dimethyl PABA. 2-ethylhexyl-4-dimethyl-amino-benzoate is used as an UV-B-absorbing agent in sunscreens and cosmetic creams, lotions, lipsticks, sun oils, moisturizers, nail polish, etc.

Technology Process of 2-Ethylhexyl 4-(dimethylamino)benzoate

There total 2 articles about 2-Ethylhexyl 4-(dimethylamino)benzoate 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: 98.0%

2-Ethylhexyl alcohol (104-76-7) + ethyl p-dimethyaminolbenzoate (10287-53-3) → 2-ethylhexyl 4-(dimethylamino)benzoate (21245-02-3)

Guidance literature:

2-Ethylhexyl alcohol; ethyl p-dimethyaminolbenzoate; In xylene; for 0.233333h; Heating;

With TiO(acac)2; In xylene; for 30h; Heating;

DOI:10.1021/jo0484878

Reference yield:

→ 2-ethylhexyl 4-(dimethylamino)benzoate (21245-02-3)

Guidance literature:

Reference yield: 90.0%

2-ethylhexyl 4-(dimethylamino)benzoate (21245-02-3) → 2-ethylhexyl 4-(methylamino)benzoate (158576-31-9)

Guidance literature:

2-ethylhexyl 4-(dimethylamino)benzoate; With 1,4-diaza-bicyclo[2.2.2]octane; rose bengal; acetic acid; In acetonitrile; at 20 ℃; for 4h; Flow reactor; Irradiation;

With sulfuric acid; In methanol; water; at 20 ℃; for 12h;

DOI:10.1002/adsc.201601108

upstream raw materials:

2-Ethylhexyl alcohol

ethyl p-dimethyaminolbenzoate

Downstream raw materials:

2-Ethylhexyl alcohol

n-octadecyl 4-dimethylaminobenzoate

n-decyl 4-dimethylaminobenzoate

dodecyl 4-(N,N-dimethylamino)benzoate

Refernces

• 1、 -. "Nucleophilic Acyl Substitutions of Acids or Esters Catalyzed by Oxometallic Complexes, and the Applications in Fabricating Biodiesel". . . Retrieved 2008/06/13.
• 2、 -. "SUNSCREEN COMPOSITIONS". . . Retrieved 2008/06/13.