Record Information
Version1.0
Creation date2010-04-08 22:11:33 UTC
Update date2018-05-29 01:15:58 UTC
Primary IDFDB014942
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameD-Linalool
DescriptionConstituent of coriander and other essential oils. D-Linalool is found in many foods, some of which are coriander, spearmint, nutmeg, and herbs and spices.
CAS Number126-90-9
Structure
Thumb
Synonyms
SynonymSource
(-)-3,7-Dimethyl-1,6-octadien-3-olChEBI
(3R)-3,7-Dimethyl-1,6-octadien-3-olChEBI
(3R)-LinaloolChEBI
(R)-(-)-LinaloolChEBI
(R)-3,7-Dimethyl-1,6-octadien-3-olChEBI
(+)-b-Linaloolmanual
(+)-linaloolbiospider
(+)-S-Linaloolbiospider
(3S)-3,7-dimethyl-1,6-octadien-3-olbiospider
(3S)-3,7-dimethylocta-1,6-dien-3-olbiospider
(3S)-Linaloolbiospider
(s)-(+)-linaloolbiospider
(S)-3,7-Dimethyl-1,6-octadien-3-olbiospider
(s)-linalolbiospider
(s)-linaloolbiospider
Coriandrolmanual
d-Linaloolmanual
Predicted Properties
PropertyValueSource
logP2.65ChemAxon
pKa (Strongest Acidic)18.46ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.21 m³·mol⁻¹ChemAxon
Polarizability19.31 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H18O
IUPAC name(3R)-3,7-dimethylocta-1,6-dien-3-ol
InChI IdentifierInChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m1/s1
InChI KeyCDOSHBSSFJOMGT-SNVBAGLBSA-N
Isomeric SMILESCC(C)=CCC[C@](C)(O)C=C
Average Molecular Weight154.2493
Monoisotopic Molecular Weight154.135765198
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
  • Tertiary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • 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 CompositionC 77.87%; H 11.76%; O 10.37%DFC
Melting PointNot Available
Boiling PointBp20 85-90°DFC
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
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-0405dd8fcdc66cf24c7aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-1900000000-db461e62c034d983da23View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0lei-9500000000-a32dadbfc03fff9b63f8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-1900000000-b8dd7418c39ef6db8f40View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05nr-9600000000-9d3208f5b352b9b9781cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9100000000-4bc6e60fbc702ce661a5View in MoNA
ChemSpider ID60523
ChEMBL IDNot Available
KEGG Compound IDC11389
Pubchem Compound ID67179
Pubchem Substance IDNot Available
ChEBI ID98
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36102
CRC / DFC (Dictionary of Food Compounds) IDJXL03-D:JXL05-F
EAFUS IDNot Available
Dr. Duke IDCORIANDROL|(+)-LINALOOL|(S)-(+)-LINALOOL|D-LINALOOL
BIGG IDNot Available
KNApSAcK IDC00010301
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1377001
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
anti convulsant52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
petitgrain
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
lavender
  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).