Bis(2-ethylhexyl)adipate(DOA) - analytical standard , CAS No.103-23-1

CAS: 103-23-1 Cat. No.: B103071 Formula: C₂₂H₄₂O₄ Peso molecolare: 370.57 Beilstein Registry Number: 1803774 Numero EC: 203-090-1

QUALITÀ & PUREZZA Analytical standard

Synonyms

DOA | BIS(2-ETHYLHEXYL) ADIPATE | Bis(2-ethylhexyl)hexanedioate | Merrol DOA | Vistone A 10 | Kemester 5652 | ADIPIC ACID BIS(2-ETHYLHEXYL) ESTER | NSC 56775 | 2072051-04-6 | DI-(2-ETHYLHEXYL)ADIPATE [MART.] | DS-7125 | NCI-C54386 | Adipic acid di[2-ethyl

Storage

Room temperature

Shipped In

Normal

Specifiche

Sinonimi

DOA | BIS(2-ETHYLHEXYL) ADIPATE | Bis(2-ethylhexyl)hexanedioate | Merrol DOA | Vistone A 10 | Kemester 5652 | ADIPIC ACID BIS(2-ETHYLHEXYL) ESTER | NSC 56775 | 2072051-04-6 | DI-(2-ETHYLHEXYL)ADIPATE [MART.] | DS-7125 | NCI-C54386 | Adipic acid di[2-ethyl

Specifiche e purezza

analytical standard

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Grado

Standard analitico

Nomi e identificatori

Pubchem Sid

528770437

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528770437

Sorrisi canonici

CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC

IUPAC Name

bis(2-ethylhexyl) hexanedioate

InChIKey

SAOKZLXYCUGLFA-UHFFFAOYSA-N

INCHI

1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3

Isomeri SMILES

CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC

WGK Germania

1

RTECS

AU9700000

Peso molecolare

370.57

Beilstein

1803774

Reaxy-Rn

1803774

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1803774&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Fatty Acyls
      • Subclass Fatty acid esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Dicarboxylic acids and derivatives Carboxylic acid esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid ester - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
• External Descriptors: Phthalates

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

Obiettivi associati (umani)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

ATM Tchem Serine-protein kinase ATM (4198 Activities)

Discover Target: ATM

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Lymphoblastoid cell (5959 Activities)

Explore this target

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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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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ERG Tbio Transcriptional regulator ERG (5589 Activities)

Discover Target: ERG

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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Obiettivi associati (non umani)

Plasmodium falciparum (966862 Activities)

Explore this target

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

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Slightly soluble in water, soluble in most organic solvents.
• Indice di rifrazione: 1.4472
• Punto di infiammabilità (°F): 384.8℉
• Punto di infiammabilità (°C): 196℃
• Punto di ebollizione (°C): 175°C
• Punto di fusione (°C): -67°C
• Peso molecolare: 370.600 g/mol
• XLogP3: 6.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 19
• Exact Mass: 370.308 Da
• Monoisotopic Mass: 370.308 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 320.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1