Showing Compound Card for 5-Methylindane (CDB000543)

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Record Information
Version1.0
Created at2020-03-19 00:42:48 UTC
Updated at2020-11-18 16:35:15 UTC
CannabisDB IDCDB000543
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name5-Methylindane
Description5-Methylindane belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane ring fused to a benzene ring. 5-Methylindane is a methylated derivative of Indane. Indane or indan is an organic compound with the formula C6H4(CH2)3. It appears is a colorless liquid in its pure form. Indane is a petrochemical and it occurs at the level of about 0.1% in coal tar. It is usually produced by hydrogenation of indene. Indane is used in the synthesis of sulofenur ( Ref:DOI ). There are four known methylindane isomers including 1-methyl-indane and 2-methyl-indane (where one methyl group is attached to the five-carbon ring), 4-methyl-indane and 5-methyl-indane (where one methyl group is attached to the benzene ring). 5-Methylindane has been detected as one of the volatile components in marijuana samples obtained during police seizures (PMID:26657499 ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC10H12
Average Molecular Weight132.21
Monoisotopic Molecular Weight132.0939
IUPAC Name5-methyl-2,3-dihydro-1H-indene
Traditional Name5-methyl-2,3-dihydro-1H-indene
CAS Registry Number874-35-1
SMILES
CC1=CC=C2CCCC2=C1
InChI Identifier
InChI=1S/C10H12/c1-8-5-6-9-3-2-4-10(9)7-8/h5-7H,2-4H2,1H3
InChI KeyRFXBCGVZEJEYGG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassIndanes
Sub ClassNot Available
Direct ParentIndanes
Alternative Parents
Substituents
  • Indane
  • Aromatic hydrocarbon
  • Polycyclic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Not Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.51ALOGPS
logP3.49ChemAxon
logS-3.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity43.98 m³·mol⁻¹ChemAxon
Polarizability16.3 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-MS5-Methylindane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-06-30View 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 IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13402
PDB IDNot Available
ChEBI IDNot Available
References
General References
  1. Rice S, Koziel JA: Characterizing the Smell of Marijuana by Odor Impact of Volatile Compounds: An Application of Simultaneous Chemical and Sensory Analysis. PLoS One. 2015 Dec 10;10(12):e0144160. doi: 10.1371/journal.pone.0144160. eCollection 2015. [PubMed:26657499 ]