Ethyl 4-Phenoxybutyrate - ≥95%(GC) , CAS No.2364-59-2

CAS: 2364-59-2 Cat. No.: E156249 분자식: C₁₂H₁₆O₃ 분자량: 208.26 Beilstein Registry Number: 6(2)159

GRADE & PURITY ≥95%(GC)

Synonyms

AS-63617 | D92099 | Ethyl 4-Phenoxybutyrate | Ethyl 4-phenoxybutanoate | Butanoic acid, 4-phenoxy-, ethyl ester | 4-Phenoxybutyric Acid Ethyl Ester | 4-phenoxy-butyric acid ethyl ester | SCHEMBL767042 | AKOS017088625 | NSC8906 | NSC-8906 | Ethyl 4-phenoxy

Storage

Room temperature

Shipped In

Normal

Specifications

동의어

AS-63617 | D92099 | Ethyl 4-Phenoxybutyrate | Ethyl 4-phenoxybutanoate | Butanoic acid, 4-phenoxy-, ethyl ester | 4-Phenoxybutyric Acid Ethyl Ester | 4-phenoxy-butyric acid ethyl ester | SCHEMBL767042 | AKOS017088625 | NSC8906 | NSC-8906 | Ethyl 4-phenoxy

사양 및 순도

≥95%(GC)

보관 조건

Room temperature

배송

Normal

순수함

≥95%(GC)

이름과 식별자

• Pubchem Sid: 488188704
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188704
• 정식 스마일: CCOC(=O)CCCOC1=CC=CC=C1
• IUPAC Name: ethyl 4-phenoxybutanoate
• InChIKey: XSVIVXBQBFMYCS-UHFFFAOYSA-N
• INCHI: 1S/C12H16O3/c1-2-14-12(13)9-6-10-15-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
• 이성체 SMILES: CCOC(=O)CCCOC1=CC=CC=C1
• 분자량: 208.26
• Beilstein: 6(2)159
• Reaxy-Rn: 1971889
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1971889&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Fatty acid esters 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 - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organic oxide - Aromatic homomonocyclic compound
• 설명: 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

화학 및 물리적 특성

• 굴절률: 1.50
• 끓는점(°C): 173°C/25mmHg(lit.)
• 분자량: 208.250 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 208.11 Da
• Monoisotopic Mass: 208.11 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 174.000
• 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