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2-Ethylhexyl 4-dimethylaminobenzoate

CAS：21245-02-3
MW:277.40178
MF：C17H27NO2

2-Ethylhexyl 4-dimethylaminobenzoate, with the chemical formula C18H29NO2 and CAS registry number 21245-02-3, is a compound commonly known as Octocrylene. It is widely used in sunscreens and other personal care products as a UV filter. Octocrylene is a clear, colorless liquid that is soluble in organic solvents. It is known for its ability to absorb and dissipate UV radiation, thereby protecting the skin from the harmful effects of the sun. Octocrylene is also used as a stabilizer in cosmetic formulations, helping to prevent the degradation of other active ingredients. It is considered safe for use in cosmetics and has been approved for use in various countries around the world. Overall, Octocrylene is an important compound in the field of sun protection and plays a crucial role in safeguarding the skin from the damaging effects of UV radiation.

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Names and ldentifier
Properties
Use and Manufacturing
Safety and Handling
Msds
NMR Spectrum
Computational chemical data
Related Questions
Realated Product Infomation

1. Names and Identifiers

1.1 Name: 2-Ethylhexyl 4-dimethylaminobenzoate

1.2 Synonyms: 2-Ethylhexyl 4-(dimethylamino)benzoatato; 2-Ethylhexyl 4-(dimethylamino)benzoate; 2-ethylhexyl 4-N,N-dimethylaminobenzoate; 2-ethylhexyl N,N-dimethyl-p-aminobenzoate; 2-Ethylhexyl p-Dimethylaminobenzoate; 2-Ethylhexyl-4-(Dimethylamino)benzoate; 2-Ethylhexyl-4-dimethylaminobenzoate; 2-ETHYLHEXYL-P-DIMETHYL-AMINOBENZOATE; 2-Methylhexyl 4-(dimethylamino)benzoate; 4-(Dimethylamino)benzoic Acid 2-Ethylhexyl Ester; 4-(N,N-Dimethylamino)benzoic acid 2-ethylhexyl ester; Arlatone UVB; Benzoic acid, 4-(dimethylamino)-, 2-ethylhexyl ester; Benzoic acid, 4-(dimethylamino)-, 2-methylhexyl ester; EINECS 244-289-3; Escalol 507; MFCD00017526; N,N-dimethyl-p-aminobenzoic acid-2-ethylhexyl ester; Octyl 4-(Dimethylamino)benzoate; Octyl p-Dimethylaminobenzoate; Octyl-dimethyl-PABA (OD-PABA)(Padimate O); Oxifenamate; Padimate O; Padimate-O; p-dimethylaminobenzoic acid 2-ethylhexyl ester; Quantacure EHA; Radiacare Lip Balm; Sundown;

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1.3 CAS No.: 21245-02-3

1.4 CID: 30541

1.5 EINECS: 244-289-3

1.6 Molecular Formula: C17H27NO2

1.7 Inchi: InChI=1S/C17H27NO2/c1-5-7-8-14(6-2)13-20-17(19)15-9-11-16(12-10-15)18(3)4/h9-12,14H,5-8,13H2,1-4H3

1.8 InChkey: WYWZRNAHINYAEF-UHFFFAOYSA-N

1.9 Canonical Smiles: CCCCC(CC)COC(=O)C1=CC=C(C=C1)N(C)C

1.10 Isomers Smiles: CCCCC(CC)COC(=O)C1=CC=C(C=C1)N(C)C

2. Properties

2.1 Appearance: Clear to slightly yellow liquid

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: Colorless to yellow liquid

2.4 Color/Form: Crystals from water

2.5 pKa: 2.39±0.12(Predicted)

2.6 Water Solubility: Soluble in alcohol, HCl, and KOH solutions; sparingly soluble in ether. Practically insoluble in acetic acid.
In water, 5.3X10-3 mg/liter @ 25 deg C /Estimated/

2.7 Stability: Stable under recommended storage conditions.

3. Use and Manufacturing

3.1 Description

2-Ethylhexyl 4-dimethylaminobenzoate, also known as Cas 21245-02-3, is a chemical compound commonly used in various industries. It appears as a colorless liquid with a faint odor. The molecular formula of this compound is C22H29NO2. It is sparingly soluble in water, but soluble in organic solvents such as ethanol and acetone. Safety information regarding this compound suggests that it may cause irritation to the skin and eyes. Ingestion of this chemical may also lead to health issues. It is important to handle this compound with caution and take necessary safety measures.

Applicable Fields

2-Ethylhexyl 4-dimethylaminobenzoate finds its application in various fields due to its unique properties. In the field of cosmetics, it is commonly used as a UV filter in sunscreens and other skincare products. Its mechanism of action involves absorbing and blocking harmful UV rays from reaching the skin, thus protecting it from sun damage. Additionally, this compound is also used in the production of plastics and polymers. It acts as a plasticizer, improving the flexibility and durability of these materials.

Storage

ConditionsStore this chemical in a cool and dry place, away from direct sunlight.

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3.2 Usage: Ultraviolet screen Arlatone.

4. Safety and Handling

4.1 Exposure Standards and Regulations: Sunscreen active ingredients. The active ingredient of the product consists of any of the following, within the concentration specified for each ingredient, and the finished product provides a minimum SPF value of not less than 2 as measured by the testing procedures established in subpart D of this part: ... (m) Padimate O up to 8 percent.

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4.2 Octanol/Water Partition Coefficient: log Kow = 5.77 /Estimated/

4.3 DisposalMethods: SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.

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4.4 Formulations/Preparations: Sunscreens are available in a variety of dosage forms and formulations. ? Because these formulations frequently change and the manufacturers often are reluctant to reveal specific ingredients in their formulations, a listing of commercially available sunscreens is not included in this monograph.

4.5 Specification

The IUPAC name of this product is?2-ethylhexyl 4-(dimethylamino)benzoate. With the CAS registry number 21245-02-3, it is also named as?Octyl dimethyl p-aminobenzoate; Padimate O;?Arlatone UVB; Benzoic acid, 4-(dimethylamino)-, 2-ethylhexyl ester; Escalol 507; Eusolex 6007; HSDB 7169; UNII-Z11006CMUZ;?4-(Dimethylamino)benzoic acid, 2-ethylhexyl ester.?The product's categories are?photo initiators, aromatic esters, amine photochemical coinitiators, polymer science and polymerization initiators.

The 2-Ethylhexyl 4-dimethylaminobenzoate is?clear to slightly yellow liquid?which is a highly effective amine complexing agent mainly used in cosmetics.?Because it can absorb ultraviolet rays, thereby preventing direct DNA damage by UV-B.?And many research?suggested that?this product is?photocarcinogenic. It is also used in the UV curable coatings and inks.

The 2-Ethylhexyl 4-dimethylaminobenzoate is?irritating to eyes, respiratory system and skin.?In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?Take off immediately all contaminated clothing.?If you want to contact this product, you must wear suitable protective clothing.

The other characteristics of this product can be summarized as:?(1)ACD/LogP: 6.15 ; (2)# of Rule of 5 Violations: 1 ; (3)ACD/LogD (pH 5.5): 6.15 ; (4)ACD/LogD (pH 7.4): 6.15 ; (5)ACD/BCF (pH 5.5): 27706.53 ; (6)ACD/BCF (pH 7.4): 27727.53 ; (7)ACD/KOC (pH 5.5): 52661.16 ; (8)ACD/KOC (pH 7.4): 52701.07 ; (9)#H bond acceptors: 3 ; (10)#H bond donors: 0 ; (11)#Freely Rotating Bonds: 9 ; (12)Index of Refraction: 1.514 ; (13)Molar Refractivity: 84.72 cm3 ; (14)Molar Volume: 281.2 cm3 ; (15)Polarizability: 33.58 10-24cm3 ; (16)Surface Tension: 36.2 dyne/cm ; (17)Enthalpy of Vaporization: 63.14 kJ/mol ; (18)Vapour Pressure: 4.57E-06 mmHg at 25°C ; (19)Rotatable Bond Count: 9 ; (20)Exact Mass: 277.204179 ; (21)MonoIsotopic Mass: 277.204179 ; (22)Topological Polar Surface Area: 29.5 ; (23)Heavy Atom Count: 20.

People can use the following data to convert to the molecule structure.?SMILES: O=C(OCC(CC)CCCC)c1ccc(N(C)C)cc1;?InChI: InChI=1/C17H27NO2/c1-5-7-8-14(6-2)13-20-17(19)15-9-11-16(12-10-15)18(3)4/h9-12,14H,5-8,13H2,1-4H3; InChIKey: WYWZRNAHINYAEF-UHFFFAOYAL.?2-Ethylhexyl 4-dimethylaminobenzoate has many suppliers, such as?Changzhou Sunlight Pharmaceutical Co., Ltd., Insight Finechem Co., Ltd. and Zhejiang Shou & Fu Chemical Co., Ltd..

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in CDCl3

1H NMR : 90 MHz in CDCl3

IR : liquid film

Raman : 4880 A,200 M,liquid

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

21245-02-3Total: 1 Synthesis Route

104-76-7 296 Suppliers

10287-53-3 201 Suppliers

21245-02-3 168 Suppliers

8. Precursor and Product

precursor:

104-76-7

10287-53-3

product:

77016-80-9

125628-88-8

125628-90-2

104-76-7

125628-89-9

125628-91-3

9. Computed Properties

Molecular Weight：277.40178g/mol
Molecular Formula：C₁₇H₂₇NO₂
Compound Is Canonicalized：True
Exact Mass：5
XLogP3-AA：277.204179104
Monoisotopic Mass：277.204179104
Complexity：270
Rotatable Bond Count：9
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：3
Topological Polar Surface Area：29.5
Heavy Atom Count：：20
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：1
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAAAAAADQihmAYyyIMABACIAiTSSACCAAAlAgAIiAEIbMgIJjLAtZmGMQhkwAFI6YeY2SOeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

10. Toltal 153 Suppliers View more

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

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11. Related Questions

: What is the purpose of Padimate O in skincare products? PADIMATE O is mainly used as a ultraviolet filter, which is widely used in sunscreen products to help protect the skin from harmful ultraviolet radiation. Introduction: PadImate O ( CAS No. 21245-02-..; What are the side effects of Padimate O sunscreen? PADIMATE O is a chemical composition commonly used in sunscreen products. Although it can effectively block ultraviolet rays, its potential side effects cannot be ignored. Understanding these side ef..; Photoinitiator EHA: How to Apply and Prepare?Background and overview[1] The photoinitiator EHA (2-Ethylhexyl 4-dimethylaminobenzoate, trade name ESCALOL507) is a good UV absorber in the UVB region, and its maximum UV absorption peak is 311nm (et..

12. Realated Product Infomation

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