Diethanolamine(DEA) - ACS, ≥99%(GC) , CAS No.111-42-2

CAS: 111-42-2 Cat. No.: D112361 Formula: C₄H₁₁NO₂ Molecular Weight: 105.14 Beilstein Registry Number: 605315 EC Number: 203-868-0

GRADE & PURITY ACS, ≥99%(GC)

Synonyms

Bis(2-hydroxyethyl)amine | 2,2'-Iminodiethanol | 2,2'-Dihydroxydiethylamine | Bis(beta-hydroxyethyl)amine

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Overview

Diethanolamine (DEA) may be used to compose the Ti(O-i-Pr)4 (titanium isopropoxide)-diethanolamine-i-propanol system, required for the preparation of transparent TiO2 films by dip-coating method. It may be used for the coating of ZnO nanoparticles.

Specifications

Synonyms

Bis(2-hydroxyethyl)amine | 2,2'-Iminodiethanol | 2,2'-Dihydroxydiethylamine | Bis(beta-hydroxyethyl)amine

Specifications & Purity

ACS, ≥99%(GC)

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Grade

ACS

Purity

≥99%(GC)

Names and Identifiers

Pubchem Sid

508812077

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508812077

Canonical Smiles

C(CO)NCCO

IUPAC Name

2-(2-hydroxyethylamino)ethanol

InChIKey

ZBCBWPMODOFKDW-UHFFFAOYSA-N

INCHI

1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2

Isomeric SMILES

C(CO)NCCO

WGK Germany

1

RTECS

KL2975000

UN Number

3082

Packing Group

III

Molecular Weight

105.14

Beilstein

605315

Reaxy-Rn

605315

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=605315&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Alkanolamines
          • Level6 1,2-aminoalcohols

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Alkanolamines
• Direct Parent: 1,2-aminoalcohols
• Alternative Parents: Dialkylamines Primary alcohols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 1,2-aminoalcohol - Secondary amine - Secondary aliphatic amine - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.
• External Descriptors: ethanolamines

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)

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

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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HepG2 (196354 Activities)

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

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POLI Tchem DNA polymerase iota (116820 Activities)

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GMNN Tbio Geminin (128009 Activities)

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Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

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Rattus norvegicus (775804 Activities)

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TGR Thioredoxin glutathione reductase (28579 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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Nr1i2 Nuclear receptor subfamily 1 group I member 2 (14 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water and ethanol, insoluble in ether and benzene.
• Sensitivity: Hygroscopic;Air sensitive
• Refractive Index: 1.477
• Flash Point(°F): 280.4 °F - closed cup
• Flash Point(°C): 138 °C
• Boil Point(°C): 217°C
• Melt Point(°C): 28°C
• Molecular Weight: 105.140 g/mol
• XLogP3: -1.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 105.079 Da
• Monoisotopic Mass: 105.079 Da
• Topological Polar Surface Area: 52.500 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 28.900
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1