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4-Pentylphenyl 4-propylbenzoate - 97%, high purity , CAS No.50649-60-0
Basic Description
Synonyms
4-propylbenzoic acid (4-pentylphenyl) ester | 4-(n-propyl)benzoic acid-4'-(n-pentyl)phenol ester | (4-pentylphenyl) 4-propylbenzoate | DTXSID5068570 | SCHEMBL3612308 | EINECS 256-684-8 | W-105939 | HSH7XXL3AP | p-pentyl phenyl-p-propylbenzoate | AKOS01591
Specifications & Purity
≥97%
Storage Temp
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
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 Phenylpropanes Phenoxy compounds Benzoyl derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Depside backbone - Benzoate ester - Phenol ester - Benzoic acid or derivatives - Phenylpropane - Phenoxy compound - Benzoyl - Monocyclic benzene moiety - Benzenoid - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - 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.
Names and Identifiers
IUPAC Name
(4-pentylphenyl) 4-propylbenzoate
INCHI
InChI=1S/C21H26O2/c1-3-5-6-8-18-11-15-20(16-12-18)23-21(22)19-13-9-17(7-4-2)10-14-19/h9-16H,3-8H2,1-2H3
InChIKey
WNBFPAKRCJNBBS-UHFFFAOYSA-N
Smiles
CCCCCC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)CCC
Isomeric SMILES
CCCCCC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)CCC
WGK Germany
3
PubChem CID
170879
Molecular Weight
310.43
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Flash Point(°F)
>230 °F
Flash Point(°C)
>110 °C
Molecular Weight
310.400 g/mol
XLogP3
7.100
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
9
Exact Mass
310.193 Da
Monoisotopic Mass
310.193 Da
Topological Polar Surface Area
26.300 Ų
Heavy Atom Count
23
Formal Charge
0
Complexity
323.000
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
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