Methyl 2-phenylpropanoate - ≥98% , CAS No.31508-44-8

CAS: 31508-44-8 Cat. No.: M588693 Peso molecular: 164.2 Número EC: ‘250-667-9

GRADE & PURITY ≥98%

Synonyms

W13540 | AS-63286 | s8162 | (+/-)-METHYL 2-PHENYLPROPANOATE | NSC780020 | 2-phenyl-propionic acid methyl ester | EINECS 250-667-9 | Methyl hydratropate | A898326 | Benzeneacetic acid, a-methyl-, methyl ester | phenyl propionic acid methyl ester | SY033986

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Sinónimos

W13540 | AS-63286 | s8162 | (+/-)-METHYL 2-PHENYLPROPANOATE | NSC780020 | 2-phenyl-propionic acid methyl ester | EINECS 250-667-9 | Methyl hydratropate | A898326 | Benzeneacetic acid, a-methyl-, methyl ester | phenyl propionic acid methyl ester | SY033986

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Desiccated

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC(C1=CC=CC=C1)C(=O)OC
• IUPAC Name: methyl 2-phenylpropanoate
• InChIKey: DZIQUZJSNSZOCH-UHFFFAOYSA-N
• INCHI: 1S/C10H12O2/c1-8(10(11)12-2)9-6-4-3-5-7-9/h3-8H,1-2H3
• Isómeros SMILES: CC(C1=CC=CC=C1)C(=O)OC
• Peso molecular: 164.2
• Reaxy-Rn: 2046129
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2046129&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Methyl esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

Propiedades químicas y físicas

• Punto de inflamación (°C): 89 °C
• Punto de ebullición (°C): 221 °C
• Peso molecular: 164.200 g/mol
• XLogP3: 2.300
• 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: 148.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1