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 EC: 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

Descripción general

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

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

FedEx DG Service

Pureza

≥99%

Nombres e identificadores

• Pubchem Sid: 504751259
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751259
• Sonrisas canónicas: 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
• Isómeros SMILES: COC(=O)C1=CC=CC=C1
• WGK Alemania: 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
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

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TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

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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

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Objetivos asociados (no 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 acción

Propiedades químicas y físicas

• Solubilidad: Insoluble in water; Degree of Solubility in water: 157 mg/l 30 °C; Miscible with Ether,Methanol,Ethanol
• Sensibilidad: Moisture sensitive.
• Índice de refracción: 1.516-1.518
• Punto de inflamación (°F): 82℃
• Punto de inflamación (°C): 82℃
• Punto de ebullición (°C): 198～200°C
• Punto de fusión (°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