2-Ethylhexyl 4-(dimethylamino)benzoate - ≥98% , CAS No.21245-02-3

CAS: 21245-02-3 Cat. No.: E102208 Molecular Weight: 277.4 EC Number: 244-289-3

GRADE & PURITY ≥98%

Synonyms

Benzoic acid, 4-(dimethylamino)-, 2-ethylhexyl ester | CHEBI:135932 | EHDMAB | PADIMATE O [WHO-DD] | 2-ETHYL-HEXYL 4-DIMETHYLAMINOBENZOATE | 2-ETHYLHEXYL 4-DIMETHYLAMINOBENZOATE | Octyl dimethyl PABA | Octyl dimethyl p-aminobenzoate | 2-Ethylhexyl-4'-dime

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Benzoic acid, 4-(dimethylamino)-, 2-ethylhexyl ester | CHEBI:135932 | EHDMAB | PADIMATE O [WHO-DD] | 2-ETHYL-HEXYL 4-DIMETHYLAMINOBENZOATE | 2-ETHYLHEXYL 4-DIMETHYLAMINOBENZOATE | Octyl dimethyl PABA | Octyl dimethyl p-aminobenzoate | 2-Ethylhexyl-4'-dime

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488183116
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183116
• Canonical Smiles: CCCCC(CC)COC(=O)C1=CC=C(C=C1)N(C)C
• IUPAC Name: 2-ethylhexyl 4-(dimethylamino)benzoate
• InChIKey: WYWZRNAHINYAEF-UHFFFAOYSA-N
• 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
• Isomeric SMILES: CCCCC(CC)COC(=O)C1=CC=C(C=C1)N(C)C
• WGK Germany: 2
• Molecular Weight: 277.4
• Reaxy-Rn: 5946517
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5946517&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Aminobenzoic acids and derivatives Dialkylarylamines Benzoyl derivatives Aniline and substituted anilines Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid or derivatives - Benzoate ester - Benzoyl - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Amino acid or derivatives - Tertiary amine - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Amine - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

Discover Target: THRB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CXCL8 Tchem Interleukin-8 (642 Activities)

Discover Target: CXCL8

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)

Discover Target: GBA1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

Discover Target: PLK1

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)

Discover Target: PIN1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

Discover Target: HSD17B10

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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

Discover Target: KDM4A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

Discover Target: BAZ2B

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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

Discover Target: USP1

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Associated Targets(non-human)

lef Anthrax lethal factor (7585 Activities)

Discover Target: lef

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water; Soluble in Alcohol; Slightly soluble in Ether
• Sensitivity: Air Sensitive
• Refractive Index: 1.542
• Flash Point(°F): 113 °C
• Flash Point(°C): 113°C
• Boil Point(°C): 325°C
• Molecular Weight: 277.400 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 9
• Exact Mass: 277.204 Da
• Monoisotopic Mass: 277.204 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 270.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Chensheng Ma, Chris Tsz-Leung Chan, Ruth Chau-Ting Chan, Allen Ka-Wa Wong, Bowie Po-Yee Chung, Wai-Ming Kwok.  (2018)  Photoprotection or photodamage: a direct observation of nonradiative dynamics from 2-ethylhexyl 4-dimethylaminobenzoate sunscreen agent.  PHYSICAL CHEMISTRY CHEMICAL PHYSICS,  20  (38): (24796-24806).  [PMID:30229763] [10.1039/C8CP04447C]

2. Xin Li, Zuo Tong How, Xiaochen Wu, Chenye Wang, Jian Xu, Changsheng Guo, Ying Zhang, Xiaoxian Yang, Jinzeng Gu, Rui Qin, Like Chen.  (2026)  Sources, removal performance, and ecological risks of organic UV filters in wastewater treatment plants on Hainan Island.  Environmental Chemistry and Ecotoxicology,      [PMID:] [10.1016/j.enceco.2026.05.007]