2,4,6-Triméthylbenzoate d'éthyle - ≥95%(GC) , CAS No.1754-55-8

CAS: 1754-55-8 Cat. No.: E156564 Formule: C₁₂H₁₆O₂ Poids moléculaire: 192.26 Beilstein Registry Number: 9(4)1855 Numéro CE: 217-143-1

GRADE & PURITY ≥95%(GC)

Synonyms

NSC 229348 | AS-65716 | FT-0625888 | Ethyl 2,4,6-trimethylbenzoate | Benzoic acid, 2,4,6-trimethyl-, ethyl ester | Q63396627 | SCHEMBL571273 | 2,4,6-Trimethylbenzoic Acid Ethyl Ester | 2,4,6-trimethyl-benzoic acid ethyl ester | Ethyl-2,4,6-trimethylbenzoa

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

NSC 229348 | AS-65716 | FT-0625888 | Ethyl 2,4,6-trimethylbenzoate | Benzoic acid, 2,4,6-trimethyl-, ethyl ester | Q63396627 | SCHEMBL571273 | 2,4,6-Trimethylbenzoic Acid Ethyl Ester | 2,4,6-trimethyl-benzoic acid ethyl ester | Ethyl-2,4,6-trimethylbenzoa

Spécifications et pureté

≥95%(GC)

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥95%(GC)

Noms et identifiants

Pubchem Sid

504754816

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504754816

Sourires canoniques

CCOC(=O)C1=C(C=C(C=C1C)C)C

IUPAC Name

ethyl 2,4,6-trimethylbenzoate

InChIKey

ZXTXIZPSMQCYBN-UHFFFAOYSA-N

INCHI

1S/C12H16O2/c1-5-14-12(13)11-9(3)6-8(2)7-10(11)4/h6-7H,5H2,1-4H3

Isomères SMILES

CCOC(=O)C1=C(C=C(C=C1C)C)C

Poids moléculaire

192.26

Beilstein

9(4)1855

Reaxy-Rn

1867877

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1867877&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 Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - 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

Propriétés chimiques et physiques

• Solubilité: Insoluble in water
• Indice de réfraction: 1.5
• Point d'ébullition (°C): 121°C/7mmHg
• Poids moléculaire: 192.250 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 192.115 Da
• Monoisotopic Mass: 192.115 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 188.000
• 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