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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2013-03-07 21:32:14 UTC
Update Date2019-07-23 07:13:01 UTC
HMDB IDHMDB0059837
Secondary Accession Numbers
  • HMDB59837
Metabolite Identification
Common NameIndane
DescriptionIndane belongs to the family of Indanes. These are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.
Structure
Data?1563865981
Synonyms
ValueSource
BenzocyclopentaneChEBI
IndanChEBI
Chemical FormulaC9H10
Average Molecular Weight118.1757
Monoisotopic Molecular Weight118.07825032
IUPAC Name2,3-dihydro-1H-indene
Traditional Nameindan
CAS Registry NumberNot Available
SMILES
C1CC2=CC=CC=C2C1
InChI Identifier
InChI=1S/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2
InChI KeyPQNFLJBBNBOBRQ-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as indanes. These 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 Descriptors
Ontology
Disposition

Biological location:

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
Water Solubility0.085 g/LALOGPS
logP2.97ALOGPS
logP2.98ChemAxon
logS-3.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity38.94 m³·mol⁻¹ChemAxon
Polarizability14.1 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-014i-0900000000-c4f25413e43c418a8a15JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-014i-0900000000-c4f25413e43c418a8a15JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-6900000000-45585a09cb429e54d562JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-765d1f88eee579054b3bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-8d31273327ab0bfb8454JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0v03-9400000000-6abd66b88bde13bea867JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-2c0b692346da0f39d079JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-2c0b692346da0f39d079JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-4900000000-44a33967eaa8873d34c9JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Normal
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
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 LinkIndane
METLIN IDNot Available
PubChem Compound10326
PDB IDNot Available
ChEBI ID37911
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Xue WJ, Li Q, Gao FF, Zhu YP, Wang JG, Zhang W, Wu AX: Diversity-oriented synthesis of chromenes via metal-free domino reactions from ketones and phenols. ACS Comb Sci. 2012 Aug 13;14(8):478-83. doi: 10.1021/co3000506. Epub 2012 Jul 9. [PubMed:22741920 ]