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

CAS: 31508-44-8 Cat. No.: M588693 Molecular Weight: 164.2 EC Number: ‘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

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

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CC(C1=CC=CC=C1)C(=O)OC
• Molecular Weight: 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
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Flash Point(°C): 89 °C
• Boil Point(°C): 221 °C
• Molecular Weight: 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