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Showing Compound 1,2-Dihydro-1,1,6-trimethylnaphthalene (FDB020005)

Record Information
Version1.0
Creation date2010-04-08 22:14:44 UTC
Update date2019-11-26 03:18:17 UTC
Primary IDFDB020005
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,2-Dihydro-1,1,6-trimethylnaphthalene
Description1,2-Dihydro-1,1,6-trimethylnaphthalene 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 a licorice tasting compound. 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. Based on a literature review a significant number of articles have been published on 1,2-Dihydro-1,1,6-trimethylnaphthalene.
CAS Number30364-38-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
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 CompoundMeSH, HMDB
1,2-Dihydro-1,5,8-trimethylnaphthalenebiospider
Dehydro-AR-ionenemanual
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
Chemical FormulaC13H16
IUPAC name1,1,6-trimethyl-1,2-dihydronaphthalene
InChI IdentifierInChI=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
Isomeric SMILESCC1=CC2=C(C=C1)C(C)(C)CC=C2
Average Molecular Weight172.2661
Monoisotopic Molecular Weight172.125200512
Classification
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:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 90.64%; H 9.36%DFC
Melting PointNot Available
Boiling PointBp18 115°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1,2-Dihydro-1,1,6-trimethylnaphthalene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a59-0900000000-67eeac320b4e4ac54af9Spectrum
Predicted GC-MS1,2-Dihydro-1,1,6-trimethylnaphthalene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-f86aa5ce6175c1838be42015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1900000000-5915302a8f7fc1b77faa2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-067i-7900000000-55efd4a444b145b084c52015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-7b3cff0cd89bae4893cb2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-7b3cff0cd89bae4893cb2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fr-0900000000-92fb9615dd967599c0b42015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-49b5e780d25922a8ac442021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-a7c73ae55b5eaf7b19f72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066u-4900000000-b0c33775c93cc9b12ab32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-931fce372207769999ec2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0900000000-931fce372207769999ec2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0900000000-d92a1777757f13ab332a2021-09-22View Spectrum
NMRNot Available
ChemSpider ID108567
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID121677
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40284
CRC / DFC (Dictionary of Food Compounds) IDMJC80-S:MJC80-S
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID30364-38-6
GoodScent IDrw1513131
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
licorice
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content ReferenceNot Available