p-Tolyl Isovalerate - ≥98%(GC) , CAS No.55066-56-3

CAS: 55066-56-3 Cat. No.: P160789 Peso molecular: 192.26 Número EC: 259-465-5 PubChem CID: 62092

GRADE & PURITY ≥98%(GC)

Synonyms

Butanoic acid,3-methyl-, 4-methylphenyl ester | Cresyl isovalerate, p- | C8JG0XTQ0Z | Tox21_302643 | SCHEMBL1532609 | NCGC00256787-01 | AI3-24274 | Methylphenyl 3-methylbutyrate, p- | NSC 32511 | MVDPTWHTUYDLTL-UHFFFAOYSA- | Butanoic acid, 3-methyl-, 4-me

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

Butanoic acid, 3-methyl-, 4-methylphenyl ester | Cresyl isovalerate, p- | C8JG0XTQ0Z | Tox21_302643 | SCHEMBL1532609 | NCGC00256787-01 | AI3-24274 | Methylphenyl 3-methylbutyrate, p- | NSC 32511 | MVDPTWHTUYDLTL-UHFFFAOYSA- | Butanoic acid, 3-methyl-, 4-me

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Protected from light, Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%(GC)

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)OC(=O)CC(C)C
• IUPAC Name: (4-methylphenyl) 3-methylbutanoate
• InChIKey: MVDPTWHTUYDLTL-UHFFFAOYSA-N
• INCHI: 1S/C12H16O2/c1-9(2)8-12(13)14-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3
• Isómeros SMILES: CC1=CC=C(C=C1)OC(=O)CC(C)C
• PubChem CID: 62092
• Peso molecular: 192.26
• Reaxy-Rn: 2519828

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol esters
• Alternative Parents: Phenoxy compounds Toluenes Fatty acid esters Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenol ester - Phenoxy compound - Toluene - Fatty acid ester - Fatty acyl - Monocyclic benzene moiety - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester 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

Propiedades químicas y físicas

• Sensibilidad: Moisture Sensitive；Light sensitive
• Índice de refracción: 1.48
• Punto de inflamación (°C): 99 °C
• Punto de ebullición (°C): 125°C/10mmHg(lit.)
• Peso molecular: 192.250 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• 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: 179.000
• 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