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1,6-Bis(4-carboxyphenoxy)hexane - 96%, high purity , CAS No.74774-53-1
Basic Description
Synonyms
B6150 | E82101 | AKOS024390505 | DTXSID20147724 | MFCD08276781 | Benzoic acid, 4,4'-[1,6-hexanediylbis(oxy)]bis- | AS-81220 | 1,6-Bis(p-carboxyphenoxy)hexane | 1,6-Bis(p-carboxyphenoxy)hexane, 90% | 4-[6-(4-carboxyphenoxy)hexoxy]benzoic acid | 1,6-bis(4-c
Specifications & Purity
≥96%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzoic acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Benzoic acids
Alternative Parents
Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Dicarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Benzoic acid - Phenoxy compound - Phenol ether - Benzoyl - Alkyl aryl ether - Dicarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl 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.
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
Pubchem Sid
488188571
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488188571
IUPAC Name
4-[6-(4-carboxyphenoxy)hexoxy]benzoic acid
INCHI
InChI=1S/C20H22O6/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24/h5-12H,1-4,13-14H2,(H,21,22)(H,23,24)
InChIKey
FQJXYULOQZUKBZ-UHFFFAOYSA-N
Smiles
C1=CC(=CC=C1C(=O)O)OCCCCCCOC2=CC=C(C=C2)C(=O)O
Isomeric SMILES
C1=CC(=CC=C1C(=O)O)OCCCCCCOC2=CC=C(C=C2)C(=O)O
WGK Germany
3
UN Number
3077
Packing Group
III
Molecular Weight
358.39
Reaxy-Rn
2670329
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2670329&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
298 °C
Molecular Weight
358.400 g/mol
XLogP3
4.000
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
11
Exact Mass
358.142 Da
Monoisotopic Mass
358.142 Da
Topological Polar Surface Area
93.100 Ų
Heavy Atom Count
26
Formal Charge
0
Complexity
382.000
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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B2307407