2-Ethylphenyl Acetate - ≥97% , CAS No.3056-59-5

CAS: 3056-59-5 Cat. No.: E156527 Molecular Weight: 164.20

GRADE & PURITY ≥97%

Synonyms

DTXSID40875991 | MFCD02093429 | A820438 | AKOS016846153 | Ethanoic acid, 2-ethylphenyl ester | 2-Ethylphenyl Acetate | Acetic Acid 2-Ethylphenyl Ester | Acetic acid,2-ethylphenyl ester | VERVERDPMMBDSS-UHFFFAOYSA-N | SCHEMBL68677 | (2-ethylphenyl) Acetate

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

DTXSID40875991 | MFCD02093429 | A820438 | AKOS016846153 | Ethanoic acid, 2-ethylphenyl ester | 2-Ethylphenyl Acetate | Acetic Acid 2-Ethylphenyl Ester | Acetic acid, 2-ethylphenyl ester | VERVERDPMMBDSS-UHFFFAOYSA-N | SCHEMBL68677 | (2-ethylphenyl) Acetate

Specifications & Purity

≥97%

Storage

Protected from light, Room temperature, Argon charged

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCC1=CC=CC=C1OC(=O)C
• IUPAC Name: (2-ethylphenyl) acetate
• InChIKey: VERVERDPMMBDSS-UHFFFAOYSA-N
• INCHI: 1S/C10H12O2/c1-3-9-6-4-5-7-10(9)12-8(2)11/h4-7H,3H2,1-2H3
• Isomeric SMILES: CCC1=CC=CC=C1OC(=O)C
• Molecular Weight: 164.20
• Reaxy-Rn: 2555774
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2555774&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol esters
• Alternative Parents: Phenoxy compounds Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenol ester - Phenoxy compound - Monocyclic benzene moiety - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and 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

Chemical and Physical Properties

• Sensitivity: Moisture and heat sensitive
• Refractive Index: 1.5
• Flash Point(°C): 92 °C
• Molecular Weight: 164.200 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 164.084 Da
• Monoisotopic Mass: 164.084 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 154.000
• 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