Methyl 2-ethylbenzoate - ≥95% , CAS No.50604-01-8

CAS: 50604-01-8 Cat. No.: M698181 Formule: C₁₀H₁₂O₂ Poids moléculaire: 164.20

GRADE & PURITY ≥95%

Synonyms

2-Ethylbenzoic acid methyl ester | Benzoic acid, 2-ethyl-, methyl ester | Benzoic acid, ethyl-, methyl ester | 2-ethyl methyl benzoate

Storage

Store at 2-8°C,Protected from light,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

Synonymes

2-Ethylbenzoic acid methyl ester | Benzoic acid, 2-ethyl-, methyl ester | Benzoic acid, ethyl-, methyl ester | 2-ethyl methyl benzoate

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Store at 2-8°C,Protected from light,Argon charged,Desiccated

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥95%

Noms et identifiants

Sourires canoniques

CCC1=CC=CC=C1C(=O)OC

IUPAC Name

methyl 2-ethylbenzoate

InChIKey

KQQKFHNRMJHXLR-UHFFFAOYSA-N

INCHI

1S/C10H12O2/c1-3-8-6-4-5-7-9(8)10(11)12-2/h4-7H,3H2,1-2H3

Isomères SMILES

CCC1=CC=CC=C1C(=O)OC

Poids moléculaire

164.20

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
• Description: 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

Propriétés chimiques et physiques

• Sensibilité: Light and moisture sensitive
• Point d'ébullition (°C): 243.9±19.0 °C(Predicted)
• Poids moléculaire: 164.200 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 164.084 Da
• Monoisotopic Mass: 164.084 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 154.000
• 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