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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-12 01:49:05 UTC
Update Date2019-07-23 06:31:58 UTC
HMDB IDHMDB0040284
Secondary Accession Numbers
  • HMDB40284
Metabolite Identification
Common Name1,2-Dihydro-1,1,6-trimethylnaphthalene
Description1,2-Dihydro-1,1,6-trimethylnaphthalene, also known as TDN compound or 1,1,6-trimethyl-1,2-dihydro-naphthalene, belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. 1,2-Dihydro-1,1,6-trimethylnaphthalene is possibly neutral. 1,2-Dihydro-1,1,6-trimethylnaphthalene is a licorice tasting compound. Outside of the human body, 1,2-Dihydro-1,1,6-trimethylnaphthalene has been detected, but not quantified in, alcoholic beverages and fruits. This could make 1,2-dihydro-1,1,6-trimethylnaphthalene a potential biomarker for the consumption of these foods.
Structure
Data?1563863518
Synonyms
ValueSource
1,1,6-Trimethyl-1,2-dihydro-naphthaleneHMDB
1,1,6-Trimethyl-1,2-dihydronaphthaleneHMDB
1,1,6-Trimethyl-2H-naphthaleneHMDB
1,2-Dihydro-1,5,8-trimethylnaphthaleneHMDB
1,5,8-Trimethyl-1,2-dihydronaphthaleneHMDB
3,4-DehydroioneneHMDB
Dehydro-ar-ioneneHMDB
Napthalene,1,2,diydro-1,1,6-trimethylHMDB
TDNHMDB
TDN CompoundHMDB
Chemical FormulaC13H16
Average Molecular Weight172.2661
Monoisotopic Molecular Weight172.125200512
IUPAC Name1,1,6-trimethyl-1,2-dihydronaphthalene
Traditional Name1,1,6-trimethyl-2H-naphthalene
CAS Registry Number30364-38-6
SMILES
CC1=CC2=C(C=C1)C(C)(C)CC=C2
InChI Identifier
InChI=1S/C13H16/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h4-7,9H,8H2,1-3H3
InChI KeyRTUMCNDCAVLXEP-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNot Available
Direct ParentNaphthalenes
Alternative Parents
Substituents
  • Naphthalene
  • Aromatic hydrocarbon
  • Polycyclic hydrocarbon
  • Cyclic olefin
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

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 Solubility0.0022 g/LALOGPS
logP4.96ALOGPS
logP4.25ChemAxon
logS-4.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity58.72 m³·mol⁻¹ChemAxon
Polarizability21.23 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a59-0900000000-67eeac320b4e4ac54af9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-f86aa5ce6175c1838be4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1900000000-5915302a8f7fc1b77faaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-067i-7900000000-55efd4a444b145b084c5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-7b3cff0cd89bae4893cbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-7b3cff0cd89bae4893cbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fr-0900000000-92fb9615dd967599c0b4Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothBreast cancer details
Associated Disorders and Diseases
Disease References
Perillyl alcohol administration for cancer treatment
  1. Silva CL, Passos M, Camara JS: Solid phase microextraction, mass spectrometry and metabolomic approaches for detection of potential urinary cancer biomarkers--a powerful strategy for breast cancer diagnosis. Talanta. 2012 Jan 30;89:360-8. doi: 10.1016/j.talanta.2011.12.041. Epub 2011 Dec 22. [PubMed:22284503 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB020005
KNApSAcK IDNot Available
Chemspider ID108567
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound121677
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .