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

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Record Information

Version

1.0

Created at

2020-04-27 17:13:45 UTC

Updated at

2021-01-06 19:06:59 UTC

CannabisDB ID

CDB005949

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

1,2,3,4-Tetrahydronaphthalene

Description

Tetrahydronaphthalene, 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

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2,3,4-Tetrahydronaphthalene	ChEBI
Benzocyclohexane	ChEBI
Naphthalene 1,2,3,4-tetrahydride	ChEBI
Tetralene	ChEBI
Tetralin	MeSH

Chemical Formula

C₁₀H₁₂

Average Molecular Weight

132.21

Monoisotopic Molecular Weight

132.0939

IUPAC Name

1,2,3,4-tetrahydronaphthalene

Traditional Name

tetralin

CAS Registry Number

119-64-2

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 Key

CXWXQJXEFPUFDZ-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Tetralins

Sub Class

Not Available

Direct Parent

Tetralins

Alternative Parents

Substituents

Tetralin
Aromatic hydrocarbon
Polycyclic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

tetralins (CHEBI:35008 )
ortho-fused bicyclic hydrocarbon (CHEBI:35008 )

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
logP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.79	ALOGPS
logP	3.43	ChemAxon
logS	-3.7	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	43.54 m³·mol⁻¹	ChemAxon
Polarizability	16.03 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	1,2,3,4-Tetrahydronaphthalene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001i-2900000000-4b9b12ace713e6250856	Spectrum
Predicted GC-MS	1,2,3,4-Tetrahydronaphthalene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-871c772872288cfbfc48	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-1900000000-cd026a3683d26886d5be	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9600000000-f8ff50e6addd1ff1720e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-fb2efa17639f3d1e2886	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0900000000-fb2efa17639f3d1e2886	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-0900000000-ee8d9468f7e98d09b648	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-1900000000-497cd9993c034f2f76bd	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-3900000000-d0c4891e5a6f8db3859f	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9300000000-1877990af9a67f431218	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-b6dbb79105fa765a1a39	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0900000000-b6dbb79105fa765a1a39	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0v0r-0900000000-1abb0811580a8515e88d	2021-10-12	View Spectrum

NMR

Not Available

Pathways

Not Available

Protein Targets

Enzymes

Not Available

Transporters

Not Available

Metal Bindings

Not Available

Receptors

Not Available

Transcriptional Factors

Not Available

Concentrations Data

Not Available

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00022646

Chemspider ID

8097

KEGG Compound ID

C14114

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tetralin

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

35008

References

General References

Not Available

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

Structure for CDB005949 (1,2,3,4-Tetrahydronaphthalene)