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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2013-03-07 21:32:14 UTC
Update Date2018-05-20 00:19:20 UTC
HMDB IDHMDB0059837
Secondary Accession Numbers
  • HMDB59837
Metabolite Identification
Common NameIndane
DescriptionIndane, also known as benzocyclopentane or indan, 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. Indane is considered to be a practically insoluble (in water) and relatively neutral molecule. Indane has been primarily detected in feces. Within the cell, indane is primarily located in the membrane (predicted from logP). Indane exists in all eukaryotes, ranging from yeast to humans. Indane is also a parent compound for other transformation products, including but not limited to, indan-1-ol, phenindione, and anisindione.
Structure
Thumb
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
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-014i-0900000000-c4f25413e43c418a8a15View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-014i-0900000000-c4f25413e43c418a8a15View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-6900000000-45585a09cb429e54d562View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-765d1f88eee579054b3bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0900000000-8d31273327ab0bfb8454View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0v03-9400000000-6abd66b88bde13bea867View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-2c0b692346da0f39d079View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-2c0b692346da0f39d079View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-4900000000-44a33967eaa8873d34c9View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
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 ]