ethyl 3-phenoxypropionate - ≥98% , CAS No.22409-91-2

CAS: 22409-91-2 Cat. No.: E133743 Summenformel: C₆H₅OCH₂CH₂CO₂CH₂CH₃ Molekulargewicht: 194.23 Beilstein Registry Number: 2331072

GRADE & PURITY ≥98%

Synonyms

FT-0626039 | A816183 | ethyl 3-phenoxypropanoate | MFCD00026919 | AKOS007930362 | ethyl3-phenoxypropanoate | Propanoic acid, 3-phenoxy-, ethyl ester | NSC406928 | NSC-406928 | DTXSID50324526 | AMY25615 | SCHEMBL38664 | TXKJOPXGYSFUNC-UHFFFAOYSA-N | Ethyl

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

FT-0626039 | A816183 | ethyl 3-phenoxypropanoate | MFCD00026919 | AKOS007930362 | ethyl3-phenoxypropanoate | Propanoic acid, 3-phenoxy-, ethyl ester | NSC406928 | NSC-406928 | DTXSID50324526 | AMY25615 | SCHEMBL38664 | TXKJOPXGYSFUNC-UHFFFAOYSA-N | Ethyl

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: CCOC(=O)CCOC1=CC=CC=C1
• IUPAC Name: ethyl 3-phenoxypropanoate
• InChIKey: TXKJOPXGYSFUNC-UHFFFAOYSA-N
• INCHI: 1S/C11H14O3/c1-2-13-11(12)8-9-14-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
• Isomere SMILES: CCOC(=O)CCOC1=CC=CC=C1
• Molekulargewicht: 194.23
• Beilstein: 2331072
• Reaxy-Rn: 2331072
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2331072&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Phenol ethers

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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 194.230 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 194.094 Da
• Monoisotopic Mass: 194.094 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 162.000
• 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