(R)-3,7-Dimethyl-1,6-octadien-3-ol (CED0053059)

Record Information
Version1.0
Creation Date2016-05-25 18:55:27 UTC
Update Date2026-04-05 17:33:13 UTC
Accession NumberCHEM022825
Identification
Common Name(R)-3,7-Dimethyl-1,6-octadien-3-ol
ClassSmall Molecule
Description
(R)-3,7-Dimethyl-1,6-octadien-3-ol is an organic compound with the formula C10H18O and an average molecular weight of 154.25 g/mol. (R)-3,7-Dimethyl-1,6-octadien-3-ol belongs to the monoterpenoids, a subclass of prenol lipids within the organic compounds. Industrially, the compound is utilized as a fragrance. This substance is found in or released from 33 recorded sources across several sectors. Within food, food processing and cookware, it is associated with food packaging, brew kettles, cellar tools, and the preparation of malt and vinegar, among five other sources. In the electrical and electronic equipment sector, it is found in cell phones, capacitors, wires and cables, batteries, and printed circuit boards, along with four additional sources. Household cleaning and consumer products include soap dispensers, tobacco pipes, other smoking requisites, pipe accessories, and non-electric simulated smoking devices, plus two more. Further occurrences are recorded in textiles, leather and furnishings, specifically in carpets, rugs, and synthetic textiles. In the healthcare, pharmaceuticals and veterinary products sector, it is found in medical devices, while in the energy, oil and gas sector, it is present in lubricants. These represent a portion of the recorded sources, which span three additional sectors. Recorded exposure routes for (R)-3,7-Dimethyl-1,6-octadien-3-ol include touch, inhalation, and oral routes.
Contaminant Type
  • PFAS
  • Phytotoxin
Chemical Structure
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
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052r-1900000000-b8dd7418c39ef6db8f40Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05nr-9600000000-9d3208f5b352b9b9781cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0gb9-9100000000-4bc6e60fbc702ce661a5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-0900000000-0405dd8fcdc66cf24c7aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-1900000000-db461e62c034d983da23Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0lei-9500000000-a32dadbfc03fff9b63f8Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2097.0Log mg/kg[1200:3700]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
7PesticidesAgriculture & land managementNot Available
120Wires and cablesElectrical & Electronic EquipmentNot Available
121Printed circuit boardsElectrical & Electronic EquipmentNot Available
125BatteriesElectrical & Electronic EquipmentNot Available
130SemiconductorsElectrical & Electronic EquipmentNot Available
138LubricantsEnergy, oil & gasNot Available
147Food packagingFood, food processing & cookwareNot Available
174LubricantsIndustrial manufacturing & chemical processingNot Available
234Medical devicesHealthcare, pharmaceuticals & veterinary productsNot Available
451Carpets and RugsTextiles, leather & furnishingsNot Available
454Synthetic textilesTextiles, leather & furnishingsNot Available
490Personal care & cosmeticsNot Available
492Cell phonesElectrical & Electronic EquipmentNot Available
493CapacitorsElectrical & Electronic EquipmentNot Available
506AntennasElectrical & Electronic EquipmentNot Available
507Auxiliary DevicesElectrical & Electronic EquipmentNot Available
539Video GamesElectrical & Electronic EquipmentNot Available
542Brew KettlesFood, food processing & cookwareNot Available
543Cellar ToolsFood, food processing & cookwareNot Available
547Preparation Of MaltFood, food processing & cookwareNot Available
548Preparation Of VinegarFood, food processing & cookwareNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
550Preparation Of WortFood, food processing & cookwareNot Available
551Processing FishFood, food processing & cookwareNot Available
552Processing MeatsFood, food processing & cookwareNot Available
553Treatment Of HopsFood, food processing & cookwareNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
562Pipe AccessoriesHousehold cleaning & consumer productsNot Available
564Soap DispensersHousehold cleaning & consumer productsNot Available
566Tobacco PipesHousehold cleaning & consumer productsNot Available
567Tobacco Product CasesHousehold cleaning & consumer productsNot Available
568Tobacco Product Moisture ControlHousehold cleaning & consumer productsNot Available
570BadgesHousehold itemsNot Available
578Making CigarsIndustrial manufacturing & chemical processingNot Available
592Marine Propulsion Or SteeringMarine, shipping & aquacultureNot Available
593Nautical InstrumentsMarine, shipping & aquacultureNot Available
597ChemosterilantsAgriculture & land managementNot Available
607Rodenticides(1)Agriculture & land managementNot Available
608RodenticidesAgriculture & land managementNot Available
612Body Washing Or Cleaning ImplementsPersonal care & cosmeticsNot Available
616Face Mask CosmeticsPersonal care & cosmeticsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
630ToysRecreation & sports surfacesNot Available
635ButtonsTextiles, leather & furnishingsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
658Touch FastenersTextiles, leather & furnishingsNot Available
663Sanitary EquipmentWastewater, sanitation & biosolidsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureSqualene epoxidaseA7L861Sus scrofaPredicted (SEA)1.79053
Macrophage scavenger receptor types I and II structureClick to view 3D structureMacrophage scavenger receptor types I and IIP21757HumansPredicted (SEA)0.778492
Click to view 3D structureProtein-S-isoprenylcysteine O-methyltransferaseP32584Saccharomyces cerevisiae S288cPredicted (SEA)2.56902
Click to view 3D structureProtein-S-isoprenylcysteine O-methyltransferaseQ9WVM4Rattus norvegicusPredicted (SEA)2.72472
Click to view 3D structureSqualene synthase ERG9P29704Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)Predicted (SEA)3.26967
Click to view 3D structureInhibin alpha chainP05111HumansPredicted (SEA)22.4206
Click to view 3D structureTransient receptor potential cation channel subfamily A member 1Q6RI86Rattus norvegicusPredicted (SEA)1377.46
Click to view 3D structureTransient receptor potential cation channel subfamily M member 8Q8R455Rattus norvegicusPredicted (SEA)629.255
Click to view 3D structureLanosterol synthaseQ04782YeastPredicted (SEA)3.65891
Geranylgeranyl pyrophosphate synthase structureClick to view 3D structureGeranylgeranyl pyrophosphate synthaseO95749HumansPredicted (SEA)145.656
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)4647.83
Transient receptor potential cation channel subfamily A member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily A member 1O75762HumansPredicted (SEA)3220.23
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)6325.17
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)6104.08
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)4218.65
Polyunsaturated fatty acid 5-lipoxygenase structureClick to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP09917HumansPredicted (SEA)6171.26
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)6407.46
Click to view 3D structureCytochrome P450 2B4P00178Oryctolagus cuniculusPredicted (SEA)49.59
Aromatase structureClick to view 3D structureAromataseP11511HumansPredicted (SEA)4777.76
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)7443.63
Beta-secretase 1 structureClick to view 3D structureBeta-secretase 1P56817HumansPredicted (SEA)6614.77
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)7515.41
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)7575.43
Click to view 3D structureSeed linoleate 9S-lipoxygenaseP24095Glycine maxPredicted (SEA)7.86277
Prostaglandin E synthase structureClick to view 3D structureProstaglandin E synthaseO14684HumansPredicted (SEA)5861.97
Concentrations
Not Available
External Links
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