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

CAS: 93-58-3 Cat. No.: M108591 分子式: C₈H₈O₂ 分子量: 136.15 Beilstein Registry Number: 1072099 EC番号: 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

概要

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

同義語

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

仕様と純度

≥99%

保管条件

Room temperature

入荷

FedEx DG Service

純度

≥99%

名前と識別子

パブケム・シド

504751259

パブケム・シド・ウル

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

カノニカル・スマイル

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

異性体SMILES

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

WGKドイツ

1

RTECS

DH3850000

分子量

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
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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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作用メカニズム

化学的性質と物理的性質

• 溶解度: Insoluble in water; Degree of Solubility in water: 157 mg/l 30 °C; Miscible with Ether,Methanol,Ethanol
• 感度: Moisture sensitive.
• 屈折率: 1.516-1.518
• 引火点（°F）: 82℃
• 引火点（°C）: 82℃
• 沸点（°C）: 198～200°C
• 融点（°C）: -12°C
• 分子量: 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