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

CAS: 31508-44-8 Cat. No.: M588693 Summenformel: C₁₀H₁₂O₂ Molekulargewicht: 164.2 EG-Nummer: ‘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

Synonyme

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

Spezifikationen & Reinheit

≥98%

Storage

Store at 2-8°C,Desiccated

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 508808546
• Kanonisches Lächeln: 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
• Isomere SMILES: CC(C1=CC=CC=C1)C(=O)OC
• Molekulargewicht: 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
    • Klasse Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Flammpunkt (°C): 89 °C
• Siedepunkt (°C): 221 °C
• Molekulargewicht: 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