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Hexadecahydropyrene (mixture of isomers) - >97.0%(GC), high purity , CAS No.2435-85-0
Basic Description
Synonyms
BYBPEZLZCGOWIS-UHFFFAOYSA-N | Hexadecahydropyrene, 95% | K5UZS47HQS | CAA43585 | EINECS 219-429-1 | Q2901351 | UNII-K5UZS47HQS | NSC 66453 | DTXSID70873304 | Pyrene, hexadecahydro- | AKOS024391077 | NSC66453 | NSC-66453 | Perhydropyrene | MFCD00021664 | 1
Specifications & Purity
≥97%(GC)
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Hydrocarbons
Class
Polycyclic hydrocarbons
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Polycyclic hydrocarbons
Alternative Parents
Saturated hydrocarbons
Molecular Framework
Aliphatic homopolycyclic compounds
Substituents
Polycyclic hydrocarbon - Saturated hydrocarbon - Aliphatic homopolycyclic compound
Description
This compound belongs to the class of organic compounds known as polycyclic hydrocarbons. These are polycyclic organic compounds made up only of carbon and hydrogen atoms.
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
504754957
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504754957
IUPAC Name
1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene
INCHI
InChI=1S/C16H26/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h11-16H,1-10H2
InChIKey
BYBPEZLZCGOWIS-UHFFFAOYSA-N
Smiles
C1CC2CCC3CCCC4C3C2C(C1)CC4
Isomeric SMILES
C1CC2CCC3CCCC4C3C2C(C1)CC4
Molecular Weight
218.38
Reaxy-Rn
2324345
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2324345&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Refractive Index
1.52
Molecular Weight
218.380 g/mol
XLogP3
6.300
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
0
Rotatable Bond Count
0
Exact Mass
218.203 Da
Monoisotopic Mass
218.203 Da
Topological Polar Surface Area
0.000 Ų
Heavy Atom Count
16
Formal Charge
0
Complexity
217.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
4
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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K2309659