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Showing Compound (6E)-8-hydroxygeraniol (FDB030129)

Record Information
Version1.0
Creation date2015-05-07 18:40:20 UTC
Update date2019-11-26 03:21:36 UTC
Primary IDFDB030129
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(6E)-8-hydroxygeraniol
Description(6e)-8-hydroxygeraniol, also known as trans,trans-2,6-dimethyl-2,6-octadiene-1,8-diol, is a member of the class of compounds known as acyclic monoterpenoids. Acyclic monoterpenoids are monoterpenes that do not contain a cycle (6e)-8-hydroxygeraniol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). (6e)-8-hydroxygeraniol can be found in a number of food items such as spelt, barley, italian sweet red pepper, and european plum, which makes (6e)-8-hydroxygeraniol a potential biomarker for the consumption of these food products.
CAS Number26488-97-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
(e)-8-HydroxygeraniolChEBI
8-HydroxygeraniolChEBI
trans,trans-2,6-Dimethyl-2,6-octadiene-1,8-diolChEBI
10-HydroxygeraniolKegg
Predicted Properties
PropertyValueSource
Water Solubility3.04 g/LALOGPS
logP1.62ALOGPS
logP1.22ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)16.16ChemAxon
pKa (Strongest Basic)-2.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity52.96 m³·mol⁻¹ChemAxon
Polarizability20.61 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H18O2
IUPAC name(2E,6E)-2,6-dimethylocta-2,6-diene-1,8-diol
InChI IdentifierInChI=1S/C10H18O2/c1-9(6-7-11)4-3-5-10(2)8-12/h5-6,11-12H,3-4,7-8H2,1-2H3/b9-6+,10-5+
InChI KeyPREUOUJFXMCMSJ-TXFIJWAUSA-N
Isomeric SMILESC\C(CO)=C/CC\C(C)=C\CO
Average Molecular Weight170.252
Monoisotopic Molecular Weight170.13067982
Classification
Description Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAcyclic monoterpenoids
Alternative Parents
Substituents
  • Acyclic monoterpenoid
  • Fatty alcohol
  • Fatty acyl
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
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-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(6E)-8-hydroxygeraniol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ktr-9500000000-3b7ac5b86ca198ad2403Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uk9-1900000000-cab703d0c86b69d50dfd2017-06-28View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0uki-6900000000-6c1f7a6af5901d4656d72017-06-28View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gi0-9200000000-50ac9f197f98b43168762017-06-28View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-dc6794edf402325db2a02017-06-28View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fy9-0900000000-d3e941eaed0012977c202017-06-28View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0abi-9800000000-5f823ced46daa61e4aac2017-06-28View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-7944bb1cb3171565e1882021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05tr-0900000000-04c0d33dd43ebb93db172021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9200000000-6997db3a61ffa9ec87c22021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00ls-9300000000-f7c96b46296209cb97c22021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05o1-9000000000-06bd685d1ade7ed256d92021-10-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ap3-9000000000-48992c44001d05d261322021-10-21View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
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 IDNot Available
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