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

CAS: 50649-59-7 Cat. No.: P469279 Molecular Weight: 282.38 EC Number: 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

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

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504764229
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764229
• Canonical Smiles: 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
• Isomeric SMILES: CCCCCC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)C
• WGK Germany: 3
• PubChem CID: 6452229
• Molecular Weight: 282.38

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: 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
• Description: 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

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Flash Point(°F): >230 °F
• Flash Point(°C): >110 °C
• Melt Point(°C): 34-38 °C
• Molecular Weight: 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