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1,4-Didodecylbenzene - 95%, high purity , CAS No.5149-65-5
Basic Description
Synonyms
1,4-di-n-dodecylbenzene | AKOS015889332 | Benzene, 1,4-didodecyl- | 1 4-DIDODECYLBENZENE | 1,4-Didodecylbenzene, 95% | DTXSID10575436 | 1,4-Didodecylbenzene | UDDNERKMSGPLJQ-UHFFFAOYSA-N
Specifications & Purity
≥95%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Benzene and substituted derivatives
Alternative Parents
Aromatic hydrocarbons Unsaturated hydrocarbons
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Monocyclic benzene moiety - Aromatic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
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
Pubchem Sid
504767905
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504767905
IUPAC Name
1,4-didodecylbenzene
INCHI
InChI=1S/C30H54/c1-3-5-7-9-11-13-15-17-19-21-23-29-25-27-30(28-26-29)24-22-20-18-16-14-12-10-8-6-4-2/h25-28H,3-24H2,1-2H3
InChIKey
UDDNERKMSGPLJQ-UHFFFAOYSA-N
Smiles
CCCCCCCCCCCCC1=CC=C(C=C1)CCCCCCCCCCCC
Isomeric SMILES
CCCCCCCCCCCCC1=CC=C(C=C1)CCCCCCCCCCCC
WGK Germany
3
Molecular Weight
414.75
Reaxy-Rn
2563767
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2563767&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Flash Point(°F)
>230 °F
Flash Point(°C)
>110 °C
Molecular Weight
414.700 g/mol
XLogP3
14.300
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
0
Rotatable Bond Count
22
Exact Mass
414.423 Da
Monoisotopic Mass
414.423 Da
Topological Polar Surface Area
0.000 Ų
Heavy Atom Count
30
Formal Charge
0
Complexity
280.000
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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B2419788