Ethyl 4-phenyl-2,4-dioxobutanoate - ≥97% , CAS No.6296-54-4

CAS: 6296-54-4 Cat. No.: E137650 분자식: C₁₂H₁₂O₄ 분자량: 220.22 EC 번호: 692-382-6

GRADE & PURITY ≥97%

Synonyms

4-(phenyl)-2,4-dioxo-butyric acid ethyl ester | NSC 17049 | A18999 | NSC17049 | NSC-17049 | Z104341102 | STK693411 | Ethyl 4-phenyl-2,4-dioxobutyrate | Ethyl benzoylpyruvate | CX1220 | DTXSID00280466 | AKOS000118379 | BBL029524 | FT-0722061 | 4-ISOPROPOXY

Storage

Room temperature

Shipped In

Normal

Specifications

동의어

4-(phenyl)-2,4-dioxo-butyric acid ethyl ester | NSC 17049 | A18999 | NSC17049 | NSC-17049 | Z104341102 | STK693411 | Ethyl 4-phenyl-2,4-dioxobutyrate | Ethyl benzoylpyruvate | CX1220 | DTXSID00280466 | AKOS000118379 | BBL029524 | FT-0722061 | 4-ISOPROPOXY

사양 및 순도

≥97%

보관 조건

Room temperature

배송

Normal

순수함

≥97%

이름과 식별자

Pubchem Sid

488188771

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488188771

정식 스마일

CCOC(=O)C(=O)CC(=O)C1=CC=CC=C1

IUPAC Name

ethyl 2,4-dioxo-4-phenylbutanoate

InChIKey

UVJQQYMWMAISMQ-UHFFFAOYSA-N

INCHI

1S/C12H12O4/c1-2-16-12(15)11(14)8-10(13)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

이성체 SMILES

CCOC(=O)C(=O)CC(=O)C1=CC=CC=C1

WGK 독일

3

분자량

220.22

Reaxy-Rn

2694480

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2694480&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Butyrophenones Gamma-keto acids and derivatives Benzoyl derivatives Aryl alkyl ketones Fatty acid esters Beta-diketones Alpha-keto acids and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Butyrophenone - Benzoyl - Gamma-keto acid - Aryl alkyl ketone - Fatty acid ester - 1,3-diketone - Monocyclic benzene moiety - Benzenoid - 1,3-dicarbonyl compound - Keto acid - Alpha-keto acid - Fatty acyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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

화학 및 물리적 특성

• 발화점(°F): >230 °F
• 발화점(°C): >110 °C
• 녹는점(°C): 36-41 °C
• 분자량: 220.220 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 220.074 Da
• Monoisotopic Mass: 220.074 Da
• Topological Polar Surface Area: 60.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 277.000
• 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