2-Ethoxyethyl acetate - ≥99% , CAS No.111-15-9

CAS: 111-15-9 Cat. No.: E105184 分子式: C₆H₁₂O₃ 分子量: 132.16 Beilstein Registry Number: 1748677 EC番号: 203-839-2

グレード＆純度 ≥99%

Synonyms

Ethyl glycol acetate|Cellosolve acetate|Acetic Acid 2-Ethoxyethyl Ester|ETHYLENE GLYCOL MONOETHYL ETHER ACETATE

Storage

Room temperature

Shipped In

FedEx DG Service

仕様

同義語

Ethyl glycol acetate | Cellosolve acetate | Acetic Acid 2-Ethoxyethyl Ester | ETHYLENE GLYCOL MONOETHYL ETHER ACETATE

仕様と純度

≥99%

保管条件

Room temperature

入荷

FedEx DG Service

純度

≥99%

Product Line

E105184-100ml

名前と識別子

パブケム・シド

504751575

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504751575

カノニカル・スマイル

CCOCCOC(=O)C

IUPAC Name

2-ethoxyethyl acetate

InChIKey

SVONRAPFKPVNKG-UHFFFAOYSA-N

INCHI

1S/C6H12O3/c1-3-8-4-5-9-6(2)7/h3-5H2,1-2H3

異性体SMILES

CCOCCOC(=O)C

WGKドイツ

2

RTECS

KK8225000

UN番号

1172

包装グループ

III

分子量

132.16

Beilstein

1748677

Reaxy-Rn

1748677

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1748677&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acid esters
• Alternative Parents: Monocarboxylic acids and derivatives Dialkyl ethers Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• 説明: This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
• 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

関連ターゲット（人間）

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TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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関連ターゲット（非人間）

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

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作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in water, acetone, ether, alcohol
• 屈折率: 1.406
• 引火点（°F）: 126°F
• 引火点（°C）: 51℃
• 沸点（°C）: 156°C
• 融点（°C）: -61°C
• 分子量: 132.160 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 132.079 Da
• Monoisotopic Mass: 132.079 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 80.400
• 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