Ethyl 4-Methylbenzoylformate - ≥95% , CAS No.5524-56-1

CAS: 5524-56-1 Cat. No.: E589464 분자식: C₁₁H₁₂O₃ 분자량: 192.22 EC 번호: 675-548-2

GRADE & PURITY ≥95%

Synonyms

2-(4-methylphenyl)-2-oxoacetic acid ethyl ester;Ethyl 4-Methylbenzoylformate | Ethyl 4-methylbenzoylformate | SY063836 | AS-9140 | ethyl 2-oxo-2-p-tolylacetate | ethyl 2-(4-methylphenyl)glyoxylate | Oxo-p-tolyl-acetic acid ethyl ester | DTXSID20371365 | S

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

동의어

2-(4-methylphenyl)-2-oxoacetic acid ethyl ester;Ethyl 4-Methylbenzoylformate | Ethyl 4-methylbenzoylformate | SY063836 | AS-9140 | ethyl 2-oxo-2-p-tolylacetate | ethyl 2-(4-methylphenyl)glyoxylate | Oxo-p-tolyl-acetic acid ethyl ester | DTXSID20371365 | S

사양 및 순도

≥95%

보관 조건

Store at 2-8°C,Desiccated

배송

Wet ice

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순수함

≥95%

이름과 식별자

Pubchem Sid

508808118

정식 스마일

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

IUPAC Name

ethyl 2-(4-methylphenyl)-2-oxoacetate

InChIKey

ZGHJACPCSQNDGB-UHFFFAOYSA-N

INCHI

1S/C11H12O3/c1-3-14-11(13)10(12)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3

이성체 SMILES

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

분자량

192.22

Reaxy-Rn

2640514

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2640514&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Aryl ketones Toluenes Alpha-keto acids and derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl ketone - Benzoyl - Toluene - Keto acid - Alpha-keto acid - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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(°C): 128 °C
• 끓는점(°C): 304 °C
• 분자량: 192.210 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 192.079 Da
• Monoisotopic Mass: 192.079 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 215.000
• 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