4-Pentylphenyl 4-methylbenzoate - ≥97% , CAS No.50649-59-7

CAS: 50649-59-7 Cat. No.: P469279 Peso molecular: 282.38 Número EC: 256-683-2 PubChem CID: 6452229

GRADE & PURITY ≥97%

Synonyms

DTXSID40198692 | 4-n-Pentylphenyl-4-methylbenzoate | 4-Methyl-benzoic acid 4-pentyl-phenyl ester | FT-0650012 | 4-Pentylphenyl-4'-methyl benzoate | SCHEMBL3624271 | 4-Pentylphenyl 4-methylbenzoate | (4-pentylphenyl) 4-methylbenzoate | MFCD01076322 | SY240

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

DTXSID40198692 | 4-n-Pentylphenyl-4-methylbenzoate | 4-Methyl-benzoic acid 4-pentyl-phenyl ester | FT-0650012 | 4-Pentylphenyl-4'-methyl benzoate | SCHEMBL3624271 | 4-Pentylphenyl 4-methylbenzoate | (4-pentylphenyl) 4-methylbenzoate | MFCD01076322 | SY240

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice

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Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504764229
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764229
• Sonrisas canónicas: CCCCCC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)C
• IUPAC Name: (4-pentylphenyl) 4-methylbenzoate
• InChIKey: OFNFLSYTTLXGBM-UHFFFAOYSA-N
• INCHI: 1S/C19H22O2/c1-3-4-5-6-16-9-13-18(14-10-16)21-19(20)17-11-7-15(2)8-12-17/h7-14H,3-6H2,1-2H3
• Isómeros SMILES: CCCCCC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)C
• WGK Alemania: 3
• PubChem CID: 6452229
• Peso molecular: 282.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Depsides and depsidones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Depsides and depsidones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Depsides and depsidones
• Alternative Parents: Phenol esters Benzoic acid esters Phenoxy compounds Benzoyl derivatives Toluenes Carboxylic acid esters Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Depside backbone - Benzoate ester - Phenol ester - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Toluene - Monocyclic benzene moiety - Benzenoid - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
• 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
• Punto de inflamación (°F): >230 °F
• Punto de inflamación (°C): >110 °C
• Punto de fusión (°C): 34-38 °C
• Peso molecular: 282.400 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 282.162 Da
• Monoisotopic Mass: 282.162 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 297.000
• 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