(R)-3,7-Dimethyl-1,6-octadien-3-ol (CHEM022825)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 18:55:27 UTC
Update Date2016-11-09 01:17:35 UTC
Accession NumberCHEM022825
Identification
Common Name(R)-3,7-Dimethyl-1,6-octadien-3-ol
ClassSmall Molecule
DescriptionThe (R)-enantiomer of linalool.
Contaminant Sources
  • FooDB Chemicals
  • HMDB Contaminants - Feces
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(-)-3,7-Dimethyl-1,6-octadien-3-olChEBI
(-)-LinaloolChEBI
(3R)-3,7-Dimethyl-1,6-octadien-3-olChEBI
(3R)-LinaloolChEBI
(R)-(-)-LinaloolChEBI
(R)-3,7-Dimethyl-1,6-octadien-3-olChEBI
(-)-(3R)-LinaloolPhytoBank
(-)-LicareolPhytoBank
(-)-beta-LinaloolPhytoBank
(-)-β-LinaloolPhytoBank
(3R)-(-)-LinaloolPhytoBank
(R)-LinaloolPhytoBank
LicareolPhytoBank
l-LicareolPhytoBank
l-LinaloolPhytoBank
3,7-Dimethyl-1,6-octadien-3-olPhytoBank
(±)-LinaloolPhytoBank
2,6-Dimethyl-2,7-octadien-6-olPhytoBank
2-Methyl-1-prenyl-3-buten-2-olPhytoBank
3,7-Dimethyl-1,6-octadiene-3-olPhytoBank
3,7-Dimethyl-3-hydroxy-1,6-octadienePhytoBank
3,7-Dimethyl-3-ol-1,6-octadienePhytoBank
LinalolPhytoBank
LinaloolPhytoBank
Linalyl alcoholPhytoBank
PhantolPhytoBank
dl-LinaloolPhytoBank
beta-LinaloolPhytoBank
β-LinaloolPhytoBank
Chemical FormulaC10H18O
Average Molecular Mass154.253 g/mol
Monoisotopic Mass154.136 g/mol
CAS Registry Number126-91-0
IUPAC Name(3R)-3,7-dimethylocta-1,6-dien-3-ol
Traditional Name(-)-linalool
SMILESCC(C)=CCC[C@@](C)(O)C=C
InChI IdentifierInChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m0/s1
InChI KeyCDOSHBSSFJOMGT-JTQLQIEISA-N
Chemical Taxonomy
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.48 g/LALOGPS
logP2.68ALOGPS
logP2.65ChemAxon
logS-2.5ALOGPS
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 FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-1900000000-b8dd7418c39ef6db8f40Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05nr-9600000000-9d3208f5b352b9b9781cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9100000000-4bc6e60fbc702ce661a5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-0405dd8fcdc66cf24c7aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-1900000000-db461e62c034d983da23Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0lei-9500000000-a32dadbfc03fff9b63f8Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDFDB014942
Phenol Explorer IDNot Available
KNApSAcK IDC00003047
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkLinalool
Chemspider IDNot Available
ChEBI ID28
PubChem Compound ID443158
Kegg Compound IDC11388
YMDB IDNot Available
ECMDB IDM2MDB005742
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=18579302