Showing Compound Card for 1,2-Dihydronaphthalene (CDB005824)

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Record Information
Version1.0
Created at2020-04-27 17:00:13 UTC
Updated at2021-01-04 18:49:23 UTC
CannabisDB IDCDB005824
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1,2-Dihydronaphthalene
Description1,2-Dihydronaphthalene, also known as 1,2-Dialin or delta(1)-dialin is a dihydrogenated derivative of naphthalene which has been hydrogenated at C-1 and C-2. 1,2-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 dihydronaphthalene including 1,2-dihydronaphthalene (delta(1)-dialin) and 1,4-dihydronaphthalene (delta(2)-dialin). 1,2-dihydronaphthalene is similar to naphthalene but one ring is partially saturated. 1,2-dihydronaphthalene exists as a clear colorless liquid that is insoluble in water. Dihydronaphthalenes are found in cannabis smoke. 1,2-dihydronaphthalene is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,2-DialinChEBI
Delta(1)-DialinChEBI
Δ(1)-dialinGenerator
Chemical FormulaC10H10
Average Molecular Weight130.19
Monoisotopic Molecular Weight130.0783
IUPAC Name1,2-dihydronaphthalene
Traditional Namedialin
CAS Registry Number29828-28-2
SMILES
C1CC2=CC=CC=C2C=C1
InChI Identifier
InChI=1S/C10H10/c1-2-6-10-8-4-3-7-9(10)5-1/h1-3,5-7H,4,8H2
InChI KeyKEIFWROAQVVDBN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNot Available
Direct ParentNaphthalenes
Alternative Parents
Substituents
  • Naphthalene
  • Aromatic hydrocarbon
  • Polycyclic hydrocarbon
  • Cyclic olefin
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
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
logP3.53ALOGPS
logP3.15ChemAxon
logS-3.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.66 m³·mol⁻¹ChemAxon
Polarizability15.29 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1,2-Dihydronaphthalene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-0900000000-5a223f26bdc3346b1a48Spectrum
Predicted GC-MS1,2-Dihydronaphthalene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-6a008d64e11f17c39a9d2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-003u-4900000000-b4e000d4ca34c65960292021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9700000000-b9889fc2bf5ce96676af2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-871f250e5538f6d843d22021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-871f250e5538f6d843d22021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0900000000-2f67b76097003c10b84e2021-10-12View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0244076
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00042147
Chemspider ID9550
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9938
PDB IDNot Available
ChEBI ID38142
References
General ReferencesNot Available