Ethyl o-Tolylacetate - ≥97%(GC) , CAS No.40291-39-2

CAS: 40291-39-2 Cat. No.: E156542 Fórmula: C₁₁H₁₄O₂ Peso molecular: 178.23 Beilstein Registry Number: 9(3)2426 Número CE: 254-871-9

GRADE & PURITY ≥97%(GC)

Synonyms

FT-0639632 | 4-[4-[(5S)-5-(Aminomethyl)-2-oxo-3-oxazolidinyl]phenyl]-3-morpholinone | Ethyl o-methylphenylacetate | Ethyl 2-(o-tolyl)acetate | NSC 78459 | o-Tolylacetic acid ethyl ester | SCHEMBL1107140 | Ethyl (2-methylphenyl)acetate # | 2GTU230HA1 | tol

Storage

Room temperature

Shipped In

Normal

Visão geral

Ethyl o-tolylacetate has been used in preparation of β-o-tolylethyl alcohol by Bouveault′s method.

Specifications

Sinónimos

FT-0639632 | 4-[4-[(5S)-5-(Aminomethyl)-2-oxo-3-oxazolidinyl]phenyl]-3-morpholinone | Ethyl o-methylphenylacetate | Ethyl 2-(o-tolyl)acetate | NSC 78459 | o-Tolylacetic acid ethyl ester | SCHEMBL1107140 | Ethyl (2-methylphenyl)acetate # | 2GTU230HA1 | tol

Especificações e pureza

≥97%(GC)

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥97%(GC)

Nomes e identificadores

Pubchem Sid

488187003

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488187003

Sorrisos canónicos

CCOC(=O)CC1=CC=CC=C1C

IUPAC Name

ethyl 2-(2-methylphenyl)acetate

InChIKey

HTDQOYWJDUMNHX-UHFFFAOYSA-N

INCHI

1S/C11H14O2/c1-3-13-11(12)8-10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3

SMILES isoméricas

CCOC(=O)CC1=CC=CC=C1C

WGK Alemanha

3

Peso molecular

178.23

Beilstein

9(3)2426

Reaxy-Rn

879835

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=879835&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Toluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Toluenes
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Toluene - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane group.
• 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

Propriedades químicas e físicas

• Índice de refração: 1.5
• Ponto de inflamação (°F): 224.6 °F
• Ponto de inflamação (°C): 107 °C
• Ponto de ebulição (°C): 77 °C/3 mmHg
• Peso molecular: 178.230 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 178.099 Da
• Monoisotopic Mass: 178.099 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 165.000
• 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