Record Information
Version1.0
Creation date2010-04-08 22:10:52 UTC
Update date2019-11-26 03:08:56 UTC
Primary IDFDB013722
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameD-Citronellol
DescriptionD-Citronellol belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Thus, D-citronellol is considered to be an isoprenoid lipid molecule. D-Citronellol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number1117-61-9
Structure
Thumb
Synonyms
SynonymSource
(R)-(+)-CitronellolKegg
(+)-beta-CitronellolHMDB
(+)-R-CitronellolHMDB
(3R)-3,7-Dimethyloct-6-en-1-olHMDB
(R)-(+)-beta -CitronellolHMDB
(R)-(+)-beta-CitronellolHMDB
(R)-3,7-Dimethyl-6-octen-1-olHMDB
(R)-3,7-Dimethyloct-6-en-1-olHMDB
3,7-Dimethyl-(3R)-6-octen-1-olHMDB
3,7-Dimethyl-(R)-6-octen-1-olHMDB
Citronellol, (+-)-isomerHMDB
CitronellolHMDB
Citronellol, (R)-isomerHMDB
Citronellol, (S)-isomerHMDB
Citronellol, titanium (+4) saltHMDB
b-CitronellolGenerator
Β-citronellolGenerator
(+)-(R)-CitronellolHMDB
(+)-CitronellolHMDB
(+)-β-CitronellolHMDB
(3R)-(+)-beta-CitronellolHMDB
(3R)-(+)-β-CitronellolHMDB
(3R)-3,7-Dimethyl-6-octen-1-olHMDB
(R)-(+)-3,7-Dimethyl-6-octen-1-olHMDB
(R)-(+)-β-CitronellolHMDB
(R)-CitronellolHMDB
(R)-beta-CitronellolHMDB
(R)-β-CitronellolHMDB
D-CitronellolHMDB
d-CitronellolHMDB
(R)-(+)-β-Citronellolbiospider
6-Octen-1-ol, 3,7-dimethyl-, (3R)-biospider
6-Octen-1-ol, 3,7-dimethyl-, (R)-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.85 g/LALOGPS
logP3.48ALOGPS
logP2.75ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)17.11ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity50.49 m³·mol⁻¹ChemAxon
Polarizability20.08 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H20O
IUPAC name(3R)-3,7-dimethyloct-6-en-1-ol
InChI IdentifierInChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h5,10-11H,4,6-8H2,1-3H3/t10-/m1/s1
InChI KeyQMVPMAAFGQKVCJ-SNVBAGLBSA-N
Isomeric SMILESC[C@@H](CCO)CCC=C(C)C
Average Molecular Weight156.2652
Monoisotopic Molecular Weight156.151415262
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
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 76.86%; H 12.90%; O 10.24%DFC
Melting PointNot Available
Boiling PointBp0.5 68°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]D +5.45 (neat)DFC
Spectroscopic UV DataNot Available
Densityd20 0.86DFC
Refractive Indexn20D 1.4558DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0296-9400000000-ba08b011d6d2fa548e82JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0ir0-9620000000-5dec8fa14f289a16a8b8JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-1900000000-9f559c6b6bae07c69978JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-8900000000-f8c3d1ff7e6f87d6e43dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066u-9100000000-8ae7fa4f01b76f1eed16JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-82f8313ff8eb7c68242bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-0900000000-de94d5335c77bdb5afcfJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6u-9800000000-b04acf4b20ad46274796JSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-015c-9000000000-dfb40ffb3fb172759b4fJSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
ChemSpider ID92127
ChEMBL IDCHEMBL1907993
KEGG Compound IDC09849
Pubchem Compound ID101977
Pubchem Substance IDNot Available
ChEBI ID10360
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35093
CRC / DFC (Dictionary of Food Compounds) IDJRJ33-M:JGH58-O
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00003038
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1056991
SuperScent IDNot Available
Wikipedia IDCitronellol
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
Flavours
FlavorCitations
citronella
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oil
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
leaf
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oily
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
petal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter
  1. Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference