Ethyl 4-methylbenzoate - ≥99% , CAS No.94-08-6

CAS: 94-08-6 Cat. No.: E102804 Fórmula: C₁₀H₁₂O₂ Peso molecular: 164.2 Beilstein Registry Number: 1863756 Número CE: 202-301-4

GRADE & PURITY ≥99%

Synonyms

Ethyl 4-methylbenzoate; Ethyl p-methylbenzoate; Ethyl p-toluate; NSC 24767 | NSC 24767 | DTXSID5048211 | Benzoic acid, 4-methyl-, ethyl ester | AC7906 | ETHYL PARA TOLUATE | MFCD00009117 | p-Toluic acid ethyl ester | Q27294001 | W-100213 | Tox21_303476 |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Ethyl 4-methylbenzoate; Ethyl p-methylbenzoate; Ethyl p-toluate; NSC 24767 | NSC 24767 | DTXSID5048211 | Benzoic acid, 4-methyl-, ethyl ester | AC7906 | ETHYL PARA TOLUATE | MFCD00009117 | p-Toluic acid ethyl ester | Q27294001 | W-100213 | Tox21_303476 |

Especificações e pureza

≥99%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥99%

Nomes e identificadores

• Pubchem Sid: 488183841
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183841
• Sorrisos canónicos: CCOC(=O)C1=CC=C(C=C1)C
• IUPAC Name: ethyl 4-methylbenzoate
• InChIKey: NWPWRAWAUYIELB-UHFFFAOYSA-N
• INCHI: 1S/C10H12O2/c1-3-12-10(11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
• SMILES isoméricas: CCOC(=O)C1=CC=C(C=C1)C
• WGK Alemanha: 3
• Peso molecular: 164.2
• Beilstein: 1863756
• Reaxy-Rn: 1863756
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1863756&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
• Descrição: 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

Propriedades químicas e físicas

• Índice de refração: 1.508
• Ponto de inflamação (°F): 210.2 °F
• Ponto de inflamação (°C): 99 °C
• Ponto de ebulição (°C): 235°C
• Peso molecular: 164.200 g/mol
• XLogP3: 2.900
• 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: 146.000
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). 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 94-08-6, the molecular formula is C10H12O2, and the molecular weight is 164.2 g/mol. InChIKey NWPWRAWAUYIELB-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.