Record Information
Version1.0
Creation date2010-04-08 22:11:21 UTC
Update date2015-07-20 23:09:05 UTC
Primary IDFDB014581
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(-)-Isoborneol
Description(-)-Isoborneol belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review a significant number of articles have been published on (-)-Isoborneol.
CAS Number10334-13-1
Structure
Thumb
Synonyms
SynonymSource
FEMA 2158HMDB
BorneolMeSH, HMDB
Isoborneol, (exo)-isomerMeSH, HMDB
Isoborneol, (1R-exo)-isomerMeSH, HMDB
Isoborneol, (endo)-isomerMeSH, HMDB
Isoborneol, (endo-(+-))-isomerMeSH, HMDB
Isoborneol, (1R-endo)-isomerMeSH, HMDB
IsoborneolMeSH, HMDB
(-)-(2R)-IsoborneolHMDB
(-)-Bornan-2-exo-olHMDB
(-)-IsoborneolHMDB
(1R,2R,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-olHMDB
(R,R,R)-(-)-IsoborneolHMDB
2-exo-Bornyl alcoholHMDB
Isobornyl alcoholHMDB
exo-2-Hydroxy-1,7,7-trimethylnorbornaneHMDB
l-IsoborneolPhytoBank
(±)-IsoborneolPhytoBank
dl-IsoborneolPhytoBank
NSC 26350PhytoBank
b-Campholdb_source
FEMA 2158?db_source
Isocampholdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.81 g/LALOGPS
logP2.83ALOGPS
logP1.99ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)19.6ChemAxon
pKa (Strongest Basic)-0.78ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity45.31 m³·mol⁻¹ChemAxon
Polarizability18.43 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H18O
IUPAC name(1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
InChI IdentifierInChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m1/s1
InChI KeyDTGKSKDOIYIVQL-MRTMQBJTSA-N
Isomeric SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)C2
Average Molecular Weight154.2493
Monoisotopic Molecular Weight154.135765198
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
  • Bicyclic monoterpenoid
  • Bornane monoterpenoid
  • Cyclic alcohol
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 77.87%; H 11.76%; O 10.37%DFC
Melting PointMp 212° (sealed tube)DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]20D -32.3 (MeOH)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSIsoborneol, non-derivatized, GC-MS Spectrumsplash10-0005-9200000000-66a44698625f85db99daSpectrum
Predicted GC-MSIsoborneol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0bt9-1900000000-561b837a8b44dbfaea56Spectrum
Predicted GC-MSIsoborneol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03k9-6930000000-42c843fe7b6dc6e988d9Spectrum
Predicted GC-MSIsoborneol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-000i-1900000000-5ca1187f552ff564ef4cSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-000i-3900000000-4d9d1609f8db2aa45226Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-000i-5900000000-96b6c2a93a81f990e5cdSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-000j-9800000000-e59940adf942eacbdd0eSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 3V, positivesplash10-001a-9500000000-c53784fc1bb63df575f0Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 3V, positivesplash10-0012-9300000000-7bb32334950aa43e174dSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 4V, positivesplash10-000t-9200000000-b624a408fde0b0b95fc3Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 4V, positivesplash10-000t-9000000000-dd98da52ad93c01d83a2Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 6V, positivesplash10-000t-9000000000-cfdbe937662b3a812a63Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 7V, positivesplash10-00l2-9000000000-367cf23b451dbe854746Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 9V, positivesplash10-017i-9000000000-fe79ebe8bd77394af3a0Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 10V, positivesplash10-0693-9000000000-b08ed9d6f97e835191b9Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 13V, positivesplash10-05r3-9000000000-d0231d31055bf6da8fc4Spectrum
MS/MSLC-MS/MS Spectrum - n/a 10V, positivesplash10-000t-9000000000-12d91b5ab3379725f8a3Spectrum
MS/MSLC-MS/MS Spectrum - n/a 10V, positivesplash10-014i-9000000000-fb41d95361a6747c1394Spectrum
MS/MSLC-MS/MS Spectrum - n/a 10V, positivesplash10-014i-9000000000-59ba5428676cdc8984e3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-0900000000-7eaa92cdc2cb1dd17c33Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-0900000000-fb1222abb6cef74eb083Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dr-2900000000-622438b8bd224a755c47Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-b64fc5b28acf2b8ce6eeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-404830ee9ef93bfec2b8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fki-2900000000-5d8542e9c4643c74fa54Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-08fr-4900000000-c5fb0f5b567a4f9fada9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-090r-9400000000-3329d0b3e6f71527a4bcSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-1ab95ec8cd37ae806b10Spectrum
NMRNot Available
ChemSpider ID4882019
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6321405
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35819
CRC / DFC (Dictionary of Food Compounds) IDJPN73-E:JST35-T
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00011022
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