O-Toluate d'éthyle - ≥98%(GC) , CAS No.87-24-1

CAS: 87-24-1 Cat. No.: E156531 Formule: C₁₀H₁₂O₂ Poids moléculaire: 164.2 Beilstein Registry Number: 9(3)2301 Numéro CE: 201-734-6

GRADE & PURITY ≥98%(GC)

Synonyms

384Q41M534 | Ethyl o-toluate | ETHYL-O-METHYL BENZOATE | o-Toluic acid, ethyl ester | UNII-384Q41M534 | Ethyl-2-methylbenzoate | DTXSID4040711 | ethyl 2-toluate | InChI=1/C10H12O2/c1-3-12-10(11)9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3 | o-Toluic acid ethyl ester |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

384Q41M534 | Ethyl o-toluate | ETHYL-O-METHYL BENZOATE | o-Toluic acid, ethyl ester | UNII-384Q41M534 | Ethyl-2-methylbenzoate | DTXSID4040711 | ethyl 2-toluate | InChI=1/C10H12O2/c1-3-12-10(11)9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3 | o-Toluic acid ethyl ester |

Spécifications et pureté

≥98%(GC)

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%(GC)

Noms et identifiants

• Pubchem Sid: 488183814
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183814
• Sourires canoniques: CCOC(=O)C1=CC=CC=C1C
• IUPAC Name: ethyl 2-methylbenzoate
• InChIKey: SOUAXOGPALPTTC-UHFFFAOYSA-N
• INCHI: 1S/C10H12O2/c1-3-12-10(11)9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3
• Isomères SMILES: CCOC(=O)C1=CC=CC=C1C
• Poids moléculaire: 164.2
• Beilstein: 9(3)2301
• Reaxy-Rn: 2042517
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2042517&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoyl derivatives Toluenes Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Toluene - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

Mécanismes d'action

Propriétés chimiques et physiques

• Sensibilité: heat sensitive
• Indice de réfraction: 1.51
• Point d'éclair (°F): 91°C(lit.)
• Point d'éclair (°C): 91°C(lit.)
• Point d'ébullition (°C): 227°C
• Poids moléculaire: 164.200 g/mol
• XLogP3: 3.100
• 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: 154.000
• 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 at room temperature.

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 87-24-1, the molecular formula is C10H12O2, and the molecular weight is 164.2 g/mol. InChIKey SOUAXOGPALPTTC-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.