Showing Compound Card for 1,4-Dihydronaphthalene (CDB005825)

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Record Information
Version1.0
Created at2020-04-27 17:00:19 UTC
Updated at2021-01-04 18:49:23 UTC
CannabisDB IDCDB005825
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1,4-Dihydronaphthalene
Description1,4-Dihydronaphthalene, also known as 1,4-Dialin or delta(2)-dialin is a dihydrogenated derivative of naphthalene at C-1 and C-4. 1,4-dihydronaphthalene belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. There are two known isomers of dihydronaphthalen including 1,2-dihydronaphthalene (delta(1)-dialin) and 1,4-dihydronaphthalene (delta(2)-dialin). 1,4-dihydronaphthalene is similar to naphthalene but one ring is partially saturated. 1,4-dihydronaphthalene exists as a clear colorless liquid that is insoluble in water. Dihydronaphthalenes are found in cannabis smoke. 1,4-dihydronaphthalene is formed during the combustion of cannabis ( Ref:DOI ).
Structure
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MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC10H10
Average Molecular Weight130.19
Monoisotopic Molecular Weight130.0783
IUPAC Name1,4-dihydronaphthalene
Traditional Name1,4-dihydronaphthalene
CAS Registry Number612-17-9
SMILES
C1C=CCC2=CC=CC=C12
InChI Identifier
InChI=1S/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-6H,7-8H2
InChI KeyFUPIVZHYVSCYLX-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.51ALOGPS
logP3.06ChemAxon
logS-3.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.66 m³·mol⁻¹ChemAxon
Polarizability15.26 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID62370
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound69155
PDB IDNot Available
ChEBI ID38143
References
General ReferencesNot Available