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

CAS: 21245-02-3 Cat. No.: E102208 Summenformel: C₁₇H₂₇NO₂ Molekulargewicht: 277.4 EG-Nummer: 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

Synonyme

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

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

488183116

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488183116

Kanonisches Lächeln

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

Isomere SMILES

CCCCC(CC)COC(=O)C1=CC=C(C=C1)N(C)C

WGK Deutschland

2

Molekulargewicht

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
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

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KCNH2 Tclin HERG (29587 Activities)

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

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CXCL8 Tchem Interleukin-8 (642 Activities)

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GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)

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

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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

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

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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LMNA Tbio Prelamin-A/C (36751 Activities)

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

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

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

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lef Anthrax lethal factor (7585 Activities)

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

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Insoluble in water; Soluble in Alcohol; Slightly soluble in Ether
• Empfindlichkeit: Air Sensitive
• Brechungsindex: 1.542
• Flammpunkt (°F): 113 °C
• Flammpunkt (°C): 113°C
• Siedepunkt (°C): 325°C
• Molekulargewicht: 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

Häufig gestellte Fragen

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 21245-02-3, the molecular formula is C17H27NO2, and the molecular weight is 277.4 g/mol. InChIKey WYWZRNAHINYAEF-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.