Ethyl phenylacetate - Standard for GC, ≥99.5%(GC) , CAS No.101-97-3

CAS: 101-97-3 Cat. No.: E103494 Molecular Weight: 164.2 Beilstein Registry Number: 509140 EC Number: 202-993-8

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

Synonyms

BRN 0509140 | ETHYL PHENYLACETATE [FHFI] | CAS-101-97-3 | ETHYL PHENYLACETATE [MI] | Ethyl phenylacetate, >=98%, FCC, FG | ethyl-2-phenylacetate | Ethyl phenylacetate, natural, 98%, FG | InChI=1/C10H12O2/c1-2-12-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H | WLN:

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

BRN 0509140 | ETHYL PHENYLACETATE [FHFI] | CAS-101-97-3 | ETHYL PHENYLACETATE [MI] | Ethyl phenylacetate, >=98%, FCC, FG | ethyl-2-phenylacetate | Ethyl phenylacetate, natural, 98%, FG | InChI=1/C10H12O2/c1-2-12-10(11)8-9-6-4-3-5-7-9/h3-7H, 2, 8H2, 1H | WLN:

Specifications & Purity

Standard for GC, ≥99.5%(GC)

Storage

Room temperature

Shipped In

Normal

Grade

Standard for GC

Purity

≥99.5%(GC)

Names and Identifiers

• Canonical Smiles: CCOC(=O)CC1=CC=CC=C1
• IUPAC Name: ethyl 2-phenylacetate
• InChIKey: DULCUDSUACXJJC-UHFFFAOYSA-N
• INCHI: 1S/C10H12O2/c1-2-12-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
• Isomeric SMILES: CCOC(=O)CC1=CC=CC=C1
• WGK Germany: 2
• RTECS: AJ2824000
• Molecular Weight: 164.2
• Beilstein: 509140
• Reaxy-Rn: 509140
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=509140&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

• Solubility: Insoluble in water, miscible with organic solvents such as ethanol and ether.
• Sensitivity: Moisture sensitive.
• Refractive Index: 1.49921
• Flash Point(°F): 208.4 °F
• Flash Point(°C): 102℃
• Boil Point(°C): 226°C
• Melt Point(°C): -29 °C
• Molecular Weight: 164.200 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• 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: 137.000
• 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

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