Ethyl benzoate - CP, ≥98% , CAS No.93-89-0

CAS: 93-89-0 Cat. No.: E103426 분자식: C₉H₁₀O₂ 분자량: 150.17 Beilstein Registry Number: 1908172 EC 번호: 202-284-3

GRADE & PURITY CP, ≥98%

Synonyms

ETHYL BENZOATE|93-89-0|Benzoic acid, ethyl ester|Benzoic ether|Ethyl benzenecarboxylate|Benzoic Acid Ethyl Ester|Benzoyl ethyl ether|Ethylester kyseliny benzoove|FEMA No. 2422|Ethyl benzoate (natural)|NSC 8884|EINECS 202-284-3|UNII-J115BRJ15H|J115BRJ15H|D

Storage

Room temperature

Shipped In

Normal

Specifications

동의어

ETHYL BENZOATE | 93-89-0 | Benzoic acid, ethyl ester | Benzoic ether | Ethyl benzenecarboxylate | Benzoic Acid Ethyl Ester | Benzoyl ethyl ether | Ethylester kyseliny benzoove | FEMA No. 2422 | Ethyl benzoate (natural) | NSC 8884 | EINECS 202-284-3 | UNII-J115BRJ15H | J115BRJ15H | D

사양 및 순도

CP, ≥98%

보관 조건

Room temperature

배송

Normal

등급

CP

순수함

≥98%

이름과 식별자

Pubchem Sid

504751262

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751262

정식 스마일

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

IUPAC Name

ethyl benzoate

InChIKey

MTZQAGJQAFMTAQ-UHFFFAOYSA-N

INCHI

1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3

이성체 SMILES

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

WGK 독일

1

RTECS

DH0200000

분자량

150.17

Beilstein

1908172

Reaxy-Rn

1908172

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1908172&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoyl derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

관련 대상(인간)

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

관련 대상(비인간)

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Thrips tabaci (33 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

작용 메커니즘

화학 및 물리적 특성

• 감도: Moisture sensitive.
• 굴절률: 1.506
• 발화점(°F): 199.4 °F
• 발화점(°C): 93℃
• 끓는점(°C): 211-213°C
• 녹는점(°C): -34°C
• 분자량: 150.170 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 150.068 Da
• Monoisotopic Mass: 150.068 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 126.000
• 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