Record Information
Version1.0
Creation date2010-04-08 22:13:02 UTC
Update date2019-11-26 03:14:42 UTC
Primary IDFDB017346
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane
Description1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Thus, 1,7,7-trimethyltricyclo[2.2.1.02,6]heptane is considered to be an isoprenoid. Based on a literature review a small amount of articles have been published on 1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane.
CAS Number508-32-7
Structure
Thumb
Synonyms
SynonymSource
1,1,7-trimethyltricyclo(2.2.1.0(2.6))HeptaneHMDB
1,7,7-Trimethyl-tricyclo(2.2.1.02,6)heptaneHMDB
1,7,7-Trimethyl-tricyclo[2.2.1.0(2,6)]heptaneHMDB
1,7,7-Trimethyl-tricyclo[2.2.1.0*2,6*]heptaneHMDB
1,7,7-Trimethyl-tricyclo[2.2.1.02,6]heptaneHMDB
1,7,7-trimethyltricyclo(2.2.1.02,6)HeptaneHMDB
1,7,7-trimethyltricyclo[2.2.1.0,2,6]HeptaneHMDB
alpha-TricycleneHMDB
CycleneHMDB
TricycleneHMDB
1,7,7-Trimethyltricyclo[2.2.1.02,6]heptanePhytoBank
TeresantananePhytoBank
TricyclanePhytoBank
α-tricyclenebiospider
1,1,7-Trimethyltricyclo(2.2.1.0(2.6))heptanebiospider
1,7,7-Trimethyltricyclo(2.2.1.0(sup2,6))heptanebiospider
1,7,7-Trimethyltricyclo(2.2.1.02,6)heptanebiospider
1,7,7-Trimethyltricyclo[2.2.1.0,2,6]heptanebiospider
1,7,7-Trimethyltricyclo[2.2.1.0(sup2,6)]heptanebiospider
Tricyclene (van)biospider
Tricyclo(2.2.1.02,6)heptane, 1,7,7-trimethyl-biospider
Tricyclo[2.2.1.0(2,6)]heptane, 1,7,7-trimethyl-biospider
Tricyclo[2.2.1.02,6]heptane, 1,7,7-trimethyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.011 g/LALOGPS
logP3.43ALOGPS
logP2.44ChemAxon
logS-4.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41.89 m³·mol⁻¹ChemAxon
Polarizability16.98 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H16
IUPAC name1,7,7-trimethyltricyclo[2.2.1.0^{2,6}]heptane
InChI IdentifierInChI=1S/C10H16/c1-9(2)6-4-7-8(5-6)10(7,9)3/h6-8H,4-5H2,1-3H3
InChI KeyRRBYUSWBLVXTQN-UHFFFAOYSA-N
Isomeric SMILESCC12C3CC(CC13)C2(C)C
Average Molecular Weight136.238
Monoisotopic Molecular Weight136.125200515
Classification
Description Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentBicyclic monoterpenoids
Alternative Parents
Substituents
  • Bornane monoterpenoid
  • Polycyclic hydrocarbon
  • Saturated hydrocarbon
  • Hydrocarbon
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 88.16%; H 11.84%DFC
Melting PointMp 67-68°DFC
Boiling PointBp 152-153°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-MS1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dr-1900000000-0381445b90995eb87ca9Spectrum
Predicted GC-MS1,7,7-Trimethyltricyclo[2.2.1.02,6]heptane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-89e84f859d8f1f97d5c2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-fb8d56b761aae12a505cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dr-0900000000-bfe7e4ba927cd83956b4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-5e150dd4370565464dadSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-5e150dd4370565464dadSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kr-0900000000-b5dcbaea24fd03f1cbf9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-32bfa268614bcd6c4f81Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-9aed2aabe2ae62519804Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0900000000-d49f9a597cdeb89b1abfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-a013b4ae27f975ab5621Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-a013b4ae27f975ab5621Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0900000000-afdd20de568fd3df81eaSpectrum
NMRNot Available
ChemSpider ID71367
ChEMBL IDNot Available
KEGG Compound IDC20241
Pubchem Compound ID79035
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38121
CRC / DFC (Dictionary of Food Compounds) IDKXG98-V:KXG98-V
EAFUS IDNot Available
Dr. Duke IDTRICYCLENE
BIGG IDNot Available
KNApSAcK IDC00011067
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.