M-Tolylacétate d'éthyle - ≥98%(GC) , CAS No.40061-55-0

CAS: 40061-55-0 Cat. No.: E156545 Formule: C₁₁H₁₄O₂ Poids moléculaire: 178.23

GRADE & PURITY ≥98%(GC)

Synonyms

Ethyl (3-methylphenyl)acetate | MFCD00017273 | CCG-40375 | Ethyl 2-(m-tolyl)acetate | Ethyl meta-tolylacetate | SY027863 | Ethyl 3-Methylphenylacetate | InChI=1/C11H14O2/c1-3-13-11(12)8-10-6-4-5-9(2)7-10/h4-7H,3,8H2,1-2H3 | RVIWPVAVHHVQIR-UHFFFAOYSA- | NS

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

Ethyl (3-methylphenyl)acetate | MFCD00017273 | CCG-40375 | Ethyl 2-(m-tolyl)acetate | Ethyl meta-tolylacetate | SY027863 | Ethyl 3-Methylphenylacetate | InChI=1/C11H14O2/c1-3-13-11(12)8-10-6-4-5-9(2)7-10/h4-7H,3,8H2,1-2H3 | RVIWPVAVHHVQIR-UHFFFAOYSA- | NS

Spécifications et pureté

≥98%(GC)

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%(GC)

Noms et identifiants

• Sourires canoniques: CCOC(=O)CC1=CC=CC(=C1)C
• IUPAC Name: ethyl 2-(3-methylphenyl)acetate
• InChIKey: RVIWPVAVHHVQIR-UHFFFAOYSA-N
• INCHI: 1S/C11H14O2/c1-3-13-11(12)8-10-6-4-5-9(2)7-10/h4-7H,3,8H2,1-2H3
• Isomères SMILES: CCOC(=O)CC1=CC=CC(=C1)C
• Poids moléculaire: 178.23
• Reaxy-Rn: 2252144
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2252144&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
• Description: 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

Propriétés chimiques et physiques

• Indice de réfraction: 1.5
• Point d'ébullition (°C): 238°C
• Poids moléculaire: 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

Foire aux questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store in a cool place.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 40061-55-0, the molecular formula is C11H14O2, and the molecular weight is 178.23 g/mol. InChIKey RVIWPVAVHHVQIR-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.