2-Ethoxyethyl acetate - Standard for GC, ≥99.5%(GC) , CAS No.111-15-9

CAS: 111-15-9 Cat. No.: E105181 Molecular Weight: 132.16 Beilstein Registry Number: 1748677 EC Number: 203-839-2

GRADE & PURITY Standard for GC, ≥99.5%(GC)

Synonyms

2-Ethoxyethylester kyseliny octove [Czech] | Acetate de cellosolve [French] | Ethyl cellosolve acetaat [Dutch] | NCGC00091657-02 | Ektasolve EE acetate solvent | 2-Ethoxyethyl acetate, SAJ first grade, >=98.0% | NSC 8658 | NSC8658 | NSC-8658 | 2-Ethoxy-et

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

2-Ethoxyethylester kyseliny octove [Czech] | Acetate de cellosolve [French] | Ethyl cellosolve acetaat [Dutch] | NCGC00091657-02 | Ektasolve EE acetate solvent | 2-Ethoxyethyl acetate, SAJ first grade, >=98.0% | NSC 8658 | NSC8658 | NSC-8658 | 2-Ethoxy-et

Specifications & Purity

Standard for GC, ≥99.5%(GC)

Storage

Room temperature

Shipped In

FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Standard for GC

Purity

≥99.5%(GC)

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CCOCCOC(=O)C
• WGK Germany: 2
• RTECS: KK8225000
• UN Number: 1172
• Packing Group: III
• Molecular Weight: 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
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: 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
• Description: 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

Associated Targets(Human)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

Associated Targets(non-human)

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Slightly soluble in water, miscible in most organic solvents such as aromatics.
• Refractive Index: 1.406
• Flash Point(°F): 126°F
• Flash Point(°C): 51℃
• Boil Point(°C): 156°C
• Melt Point(°C): -61°C
• Molecular Weight: 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

References

1. Xinyuan Chen, Xiuzhi Chen, Hongyan Sun, Xiumin Li, Shizhao Ren, Can Jin, Hongjun Jin, Fenghua Chen, Rongrong Xue.  (2023)  Evaporative Crystallization of Simvastatin from Different Solutions Using Mid-Frequency Raman Difference Spectra Explanations.  APPLIED SPECTROSCOPY,      [PMID:37218159] [10.1177/00037028231166950]

2. Shiliang Wu, Hongfei Bie, Xin Zhou, André L. Boehman.  (2024)  The influence of carbon chain length and branch chain effect on the low-temperature combustion characteristics of bio-based ether-ester double functional group fuel.  FUEL,      [PMID:] [10.1016/j.fuel.2024.133450]