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Showing Compound (+)-Borneol (FDB014580)

Record Information
Version1.0
Creation date2010-04-08 22:11:21 UTC
Update date2019-11-26 03:10:22 UTC
Primary IDFDB014580
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(+)-Borneol
Description(-)-Borneol, also known as L-borneol or linderol, 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 small amount of articles have been published on (-)-Borneol.
CAS Number464-43-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(1S,2R,4S)-(-)-BorneolChEBI
(1S,2R,4S)-BorneolChEBI
(1S-endo)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-olChEBI
L-BorneolChEBI
LinderolChEBI
IsoborneolMeSH
Isoborneol, (1R-endo)-isomerMeSH
Isoborneol, (1S-endo)-isomerMeSH
Isoborneol, (1S-exo)-isomerMeSH
BorneolMeSH
Isoborneol, (1R-exo)-isomerMeSH
Isoborneol, (exo)-isomerMeSH
Isoborneol, (endo)-isomerMeSH
Isoborneol, (endo-(+-))-isomerMeSH
1,7,7-Trimethyl-(1R,2S,4R)-rel-bicyclo[2.2.1]heptan-2-olHMDB
1,7,7-Trimethyl-endo-bicyclo[2.2.1]heptan-2-olHMDB
borneo CamphorHMDB
Borneol (8ci)HMDB
Bornyl alcoholHMDB
DL-BorneolHMDB
endo-(-)-Bornan-2-olHMDB
endo-2-BornanolHMDB
endo-2-CamphanolHMDB
endo-2-Hydroxy-1,7,7-trimethylnorbornaneHMDB
endo-2-HydroxycamphaneHMDB
endo-BorneolHMDB
Rel-(1S,2R,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-olHMDB
Sumatra camphorHMDB
(+)-Borneoldb_source
(+)-Bornyl alcoholdb_source
(1R-endo)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-olbiospider
(1R,2S,4R)-(+)-Borneolbiospider
(1R,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-olbiospider
(1R,2S,4R)-borneolbiospider
BorneocamphorChEBI
D-borneolbiospider
endo-(1R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-olbiospider
FEMA 2157?db_source
Predicted Properties
PropertyValueSource
Water Solubility0.8 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
Polarizability18.48 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H18O
IUPAC name(1S,2R,4S)-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+/m0/s1
InChI KeyDTGKSKDOIYIVQL-QXFUBDJGSA-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 Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 77.87%; H 11.76%; O 10.37%DFC
Melting PointMp 208°DFC
Boiling PointBp 212°DFC
Experimental Water Solubility0.74 mg/mL at 25 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]20D +37.7 (c, 5 in EtOH)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS(±)-Borneol, non-derivatized, GC-MS Spectrumsplash10-0002-9500000000-d56079f73c4487b5c71cSpectrum
GC-MS(±)-Borneol, non-derivatized, GC-MS Spectrumsplash10-0002-9100000000-17ec59e424e6bec05bffSpectrum
GC-MS(±)-Borneol, non-derivatized, GC-MS Spectrumsplash10-0002-9100000000-1bb77820d7f610ff89a7Spectrum
GC-MS(±)-Borneol, non-derivatized, GC-MS Spectrumsplash10-01ot-9700000000-30278d35f81e3cec5d61Spectrum
GC-MS(±)-Borneol, non-derivatized, GC-MS Spectrumsplash10-0002-0900000000-65191fef89b7904d2002Spectrum
GC-MS(±)-Borneol, non-derivatized, GC-MS Spectrumsplash10-0002-9500000000-d56079f73c4487b5c71cSpectrum
GC-MS(±)-Borneol, non-derivatized, GC-MS Spectrumsplash10-0002-9100000000-17ec59e424e6bec05bffSpectrum
GC-MS(±)-Borneol, non-derivatized, GC-MS Spectrumsplash10-0002-9100000000-1bb77820d7f610ff89a7Spectrum
GC-MS(±)-Borneol, non-derivatized, GC-MS Spectrumsplash10-01ot-9700000000-30278d35f81e3cec5d61Spectrum
GC-MS(±)-Borneol, non-derivatized, GC-MS Spectrumsplash10-0002-0900000000-65191fef89b7904d2002Spectrum
GC-MS(±)-Borneol, non-derivatized, GC-MS Spectrumsplash10-0002-9500000000-d56079f73c4487b5c71cSpectrum
GC-MS(±)-Borneol, non-derivatized, GC-MS Spectrumsplash10-0002-9100000000-17ec59e424e6bec05bffSpectrum
GC-MS(±)-Borneol, non-derivatized, GC-MS Spectrumsplash10-0002-9100000000-1bb77820d7f610ff89a7Spectrum
GC-MS(±)-Borneol, non-derivatized, GC-MS Spectrumsplash10-01ot-9700000000-30278d35f81e3cec5d61Spectrum
GC-MS(±)-Borneol, non-derivatized, GC-MS Spectrumsplash10-0002-0900000000-65191fef89b7904d2002Spectrum
GC-MS(±)-Borneol, non-derivatized, GC-MS Spectrumsplash10-0002-9500000000-d56079f73c4487b5c71cSpectrum
GC-MS(±)-Borneol, non-derivatized, GC-MS Spectrumsplash10-0002-9100000000-17ec59e424e6bec05bffSpectrum
GC-MS(±)-Borneol, non-derivatized, GC-MS Spectrumsplash10-0002-9100000000-1bb77820d7f610ff89a7Spectrum
GC-MS(±)-Borneol, non-derivatized, GC-MS Spectrumsplash10-01ot-9700000000-30278d35f81e3cec5d61Spectrum
GC-MS(±)-Borneol, non-derivatized, GC-MS Spectrumsplash10-0002-0900000000-65191fef89b7904d2002Spectrum
Predicted GC-MS(±)-Borneol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0bt9-1900000000-561b837a8b44dbfaea56Spectrum
Predicted GC-MS(±)-Borneol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03k9-6930000000-42c843fe7b6dc6e988d9Spectrum
Predicted GC-MS(±)-Borneol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(±)-Borneol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(±)-Borneol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-0900000000-7eaa92cdc2cb1dd17c332016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-0900000000-fb1222abb6cef74eb0832016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dr-2900000000-622438b8bd224a755c472016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-b64fc5b28acf2b8ce6ee2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-404830ee9ef93bfec2b82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fki-2900000000-5d8542e9c4643c74fa542016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-08fr-4900000000-c5fb0f5b567a4f9fada92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-090r-9400000000-3329d0b3e6f71527a4bc2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-1ab95ec8cd37ae806b102021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-d2363ae8d4dbdcccda802021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-d2363ae8d4dbdcccda802021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0900000000-4f86d6496a0b85050d5c2021-09-22View Spectrum
NMRNot Available
ChemSpider ID5026296
ChEMBL IDCHEMBL486208
KEGG Compound IDC01765
Pubchem Compound ID6552009
Pubchem Substance IDNot Available
ChEBI ID15393
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35818
CRC / DFC (Dictionary of Food Compounds) IDJPN73-E:JST32-Q
EAFUS IDNot Available
Dr. Duke IDD-BORNEOL|(+)-BORNEOL
BIGG IDNot Available
KNApSAcK IDC00011023
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1106071
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 / Bioactivities
DescriptorIDDefinitionReference
convulsantDUKE
emeticDUKE
irritantDUKE
perfume48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
pine
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
camphor
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
earthy
  1. 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 Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).