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Valeroyl Salicylate - ≥98%, high purity , CAS No.64206-54-8
Basic Description
Specifications & Purity
≥98%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzoic acids and derivatives
Intermediate Tree Nodes
Hydroxybenzoic acid derivatives - Salicylic acid and derivatives - Acylsalicylic acids and derivatives
Direct Parent
Acylsalicylic acids
Alternative Parents
Phenol esters Benzoic acids Phenoxy compounds Benzoyl derivatives Fatty acid esters Dicarboxylic acids and derivatives Carboxylic acid esters Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Acylsalicylic acid - Phenol ester - Benzoic acid - Phenoxy compound - Benzoyl - Fatty acid ester - Fatty acyl - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as acylsalicylic acids. These are o-acylated derivatives of salicylic acid.
External Descriptors
salicylates - benzoic acids - valerate ester
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
2-pentanoyloxybenzoic acid
INCHI
InChI=1S/C12H14O4/c1-2-3-8-11(13)16-10-7-5-4-6-9(10)12(14)15/h4-7H,2-3,8H2,1H3,(H,14,15)
InChIKey
WJHZBTMHUNVIKC-UHFFFAOYSA-N
Smiles
CCCCC(=O)OC1=CC=CC=C1C(=O)O
Isomeric SMILES
CCCCC(=O)OC1=CC=CC=C1C(=O)O
WGK Germany
3
PubChem CID
135269
Molecular Weight
222.24
Beilstein
3292055
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Refractive Index
n20D1.53 (Predicted)
Boil Point(°C)
~357.6° C at 760 mmHg (Predicted)
Melt Point(°C)
86-87° C (lit.)
Molecular Weight
222.240 g/mol
XLogP3
2.600
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
6
Exact Mass
222.089 Da
Monoisotopic Mass
222.089 Da
Topological Polar Surface Area
63.600 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
249.000
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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