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Showing Compound Bornylene (FDB006921)

Record Information
Version1.0
Creation date2010-04-08 22:07:22 UTC
Update date2025-11-18 23:03:04 UTC
Primary IDFDB006921
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameBornylene
Description1,7,7-trimethylbicyclo[2.2.1]hept-2-ene belongs to the class of organic compounds known as polycyclic hydrocarbons. These are polycyclic organic compounds made up only of carbon and hydrogen atoms. Based on a literature review very few articles have been published on 1,7,7-trimethylbicyclo[2.2.1]hept-2-ene.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
1,7,7-Trimethylbicyclo(2.2.1)hept-2-eneMeSH
1,7, 7-Trimethyl-2-norbornenebiospider
1,7,7-Trimethyl-2-norbornenebiospider
1,7,7-Trimethylbicyclo[2.2.1]hept-2-enebiospider
1,7,7-Trimethylnorbornenebiospider
2-Bornenebiospider
2-Bornene (8CI)biospider
Bicyclo(2.2.1)hept-2-ene, 1,7,7-trimethyl- (9CI)biospider
Bicyclo[2.2.1]hept-2-ene, 1,7,7-trimethyl-biospider
bornylene (2-bornene)biospider
Predicted Properties
PropertyValueSource
Water Solubility0.0078 g/LALOGPS
logP4.31ALOGPS
logP2.86ChemAxon
logS-4.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.92 m³·mol⁻¹ChemAxon
Polarizability16.95 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H16
IUPAC name1,7,7-trimethylbicyclo[2.2.1]hept-2-ene
InChI IdentifierInChI=1S/C10H16/c1-9(2)8-4-6-10(9,3)7-5-8/h4,6,8H,5,7H2,1-3H3
InChI KeyKUKRLSJNTMLPPK-UHFFFAOYSA-N
Isomeric SMILESCC1(C)C2CCC1(C)C=C2
Average Molecular Weight136.234
Monoisotopic Molecular Weight136.125200512
Classification
Description Belongs to the class of organic compounds known as polycyclic hydrocarbons. These are polycyclic organic compounds made up only of carbon and hydrogen atoms.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassPolycyclic hydrocarbons
Sub ClassNot Available
Direct ParentPolycyclic hydrocarbons
Alternative Parents
Substituents
  • Polycyclic hydrocarbon
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting Point113 oC
Boiling PointNot Available
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-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-9ea8c16b7487d20fc45b2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-76eefa2f269473f380682016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05g0-5900000000-a70bbc64e0fd5fb4caf12016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-e67b45cd1b9de030cd1e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-a72beb7fc849a41cb17b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kr-0900000000-37410932597b77870bcb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-32bfa268614bcd6c4f812021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-3900000000-3f082ea5bff5f49e304a2021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mo-9400000000-174c4de30bea3f3b08e82021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-a013b4ae27f975ab56212021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-a013b4ae27f975ab56212021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00li-0900000000-d3e25487c2c5d7d243f92021-10-21View Spectrum
NMRNot Available
ChemSpider ID9652
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID10047
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDBORNYLENE
BIGG IDNot Available
KNApSAcK IDNot Available
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).