Methyl benzoate - ≥99% , CAS No.93-58-3

CAS: 93-58-3 Cat. No.: M108591 Fórmula: C₈H₈O₂ Peso molecular: 136.15 Beilstein Registry Number: 1072099 Número CE: 202-259-7

GRADE & PURITY ≥99%

Synonyms

CHEBI:72775 | Methyl benzoate (natural) | Clorius | CLORIUS- | Benzoic acid-methyl ester | NCGC00091665-01 | STK021498 | methyloxycarbonylbenzene | Benzoato de metilo | 6618K1VJ9T | EINECS 202-259-7 | Methyl-benzenecarboxylate | Methylbenzoate | benzoic a

Storage

Room temperature

Shipped In

FedEx DG Service

Visão geral

Methyl benzoate is a volatile aromatic ester compound widely used in perfumery industries. It is naturally occurring in guava, mango, and kiwifruit.
Application：
Methyl benzoate (C6H5CO2CH3) can be utilized as a precursor for:
Selective synthesis of benzaldehyde using supported manganese oxide catalysts.
Preparation of benzophenone derivatives by reacting with aryl compounds via Friedel-Crafts acylation.

Specifications

Sinónimos

CHEBI:72775 | Methyl benzoate (natural) | Clorius | CLORIUS- | Benzoic acid-methyl ester | NCGC00091665-01 | STK021498 | methyloxycarbonylbenzene | Benzoato de metilo | 6618K1VJ9T | EINECS 202-259-7 | Methyl-benzenecarboxylate | Methylbenzoate | benzoic a

Especificações e pureza

≥99%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

FedEx DG Service

Pureza

≥99%

Nomes e identificadores

Pubchem Sid

504751259

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751259

Sorrisos canónicos

COC(=O)C1=CC=CC=C1

IUPAC Name

methyl benzoate

InChIKey

QPJVMBTYPHYUOC-UHFFFAOYSA-N

INCHI

1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3

SMILES isoméricas

COC(=O)C1=CC=CC=C1

WGK Alemanha

1

RTECS

DH3850000

Peso molecular

136.15

Beilstein

1072099

Reaxy-Rn

1072099

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1072099&ln=

Taxonomic Classification

Taxonomy Tree

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

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

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

Alvos associados (humanos)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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CXCL8 Tchem Interleukin-8 (642 Activities)

Discover Target: CXCL8

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Lymphoblastoid cell (5959 Activities)

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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

Alvos associados (não humanos)

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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Thrips tabaci (33 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Insoluble in water; Degree of Solubility in water: 157 mg/l 30 °C; Miscible with Ether,Methanol,Ethanol
• Sensibilidade: Moisture sensitive.
• Índice de refração: 1.516-1.518
• Ponto de inflamação (°F): 82℃
• Ponto de inflamação (°C): 82℃
• Ponto de ebulição (°C): 198～200°C
• Ponto de fusão (°C): -12°C
• Peso molecular: 136.150 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 136.052 Da
• Monoisotopic Mass: 136.052 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 114.000
• 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