Showing Compound Card for 1,2,3,4-Tetrahydronaphthalene (CDB005949)

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Record Information
Version1.0
Created at2020-04-27 17:13:45 UTC
Updated at2021-01-06 19:06:59 UTC
CannabisDB IDCDB005949
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1,2,3,4-Tetrahydronaphthalene
DescriptionTetrahydronaphthalene, also known as benzocyclohexane or tetralene, belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. Tetrahydronaphthalene is possibly neutral. Tetrahydronaphthalene may be a unique S. cerevisiae (yeast) metabolite. Tetralin is a hydrocarbon having the chemical formula C10H12. It is a partially hydrogenated derivative of naphthalene. It is a colorless liquid that is used as a hydrogen-donor solvent. Tetralin is produced by the catalytic hydrogenation of naphthalene ( Ref:DOI ). It has been used in sodium-cooled fast reactors as a secondary coolant to keep sodium seals around pump impellers solidified. It is also used for the laboratory synthesis of HBr. Tetralin is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,2,3,4-TetrahydronaphthaleneChEBI
BenzocyclohexaneChEBI
Naphthalene 1,2,3,4-tetrahydrideChEBI
TetraleneChEBI
TetralinMeSH
Chemical FormulaC10H12
Average Molecular Weight132.21
Monoisotopic Molecular Weight132.0939
IUPAC Name1,2,3,4-tetrahydronaphthalene
Traditional Nametetralin
CAS Registry Number119-64-2
SMILES
C1CCC2=CC=CC=C2C1
InChI Identifier
InChI=1S/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2
InChI KeyCXWXQJXEFPUFDZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
KingdomOrganic compounds
Super ClassBenzenoids
ClassTetralins
Sub ClassNot Available
Direct ParentTetralins
Alternative Parents
Substituents
  • Tetralin
  • Aromatic hydrocarbon
  • Polycyclic hydrocarbon
  • Unsaturated hydrocarbon
  • 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
logP3.79ALOGPS
logP3.43ChemAxon
logS-3.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity43.54 m³·mol⁻¹ChemAxon
Polarizability16.03 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-MS1,2,3,4-Tetrahydronaphthalene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-2900000000-4b9b12ace713e6250856Spectrum
Predicted GC-MS1,2,3,4-Tetrahydronaphthalene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-871c772872288cfbfc482016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-1900000000-cd026a3683d26886d5be2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9600000000-f8ff50e6addd1ff1720e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-fb2efa17639f3d1e28862016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-fb2efa17639f3d1e28862016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0900000000-ee8d9468f7e98d09b6482016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-1900000000-497cd9993c034f2f76bd2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-3900000000-d0c4891e5a6f8db3859f2021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9300000000-1877990af9a67f4312182021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-b6dbb79105fa765a1a392021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-b6dbb79105fa765a1a392021-10-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0v0r-0900000000-1abb0811580a8515e88d2021-10-12View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00022646
Chemspider ID8097
KEGG Compound IDC14114
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTetralin
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID35008
References
General ReferencesNot Available