Showing Compound Card for 1-Methyl-1H-indene (CDB005823)

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Record Information
Version1.0
Created at2020-04-27 17:00:07 UTC
Updated at2021-01-04 18:49:23 UTC
CannabisDB IDCDB005823
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1-Methyl-1H-indene
Description1-Methylindene also known as 1-Methyl-1H-indene is a methylated derivative of indene in which the methyl substituent positioning on C-1 of the cyclopentene ring. 1-Methylindene belongs to the class of organic compounds known as indenes and isoindenes. Indenes and isoindenes are compounds containing an indene moiety (which consists of a cyclopentadiene fused to a benzene ring), or an isoindene moiety (which consists of a cyclopentadiene fused to cyclohexadiene ring). 1-Methyl-1H-indene is one of several structural isomers of methylindene wherein the methyl group is substituted at different positions of indene. Methylindenes are found in cannabis smoke. 1-Methyl-1H-indene is formed during the combustion of cannabis ( Ref:DOI ). Indene appears as a colorless liquid that is used industrially in the production of indene/coumarone thermoplastic resins. Indene occurs naturally in coal-tar fractions boiling around 175–185 °C.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC10H10
Average Molecular Weight130.19
Monoisotopic Molecular Weight130.0783
IUPAC Name1-methyl-1H-indene
Traditional Name1-methylindene
CAS Registry Number29036-25-7
SMILES
CC1C=CC2=CC=CC=C12
InChI Identifier
InChI=1S/C10H10/c1-8-6-7-9-4-2-3-5-10(8)9/h2-8H,1H3
InChI KeyLRTOHSLOFCWHRF-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
logP3.39ALOGPS
logP2.99ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)19.36ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.6 m³·mol⁻¹ChemAxon
Polarizability15.31 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 ID12482
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13024
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available