OCTAHYDRO-4,8A-DIMETHYL-4A(2H)-NAPHTHOL (CED0126122)

Record Information
Version1.0
Creation Date2016-05-19 02:19:44 UTC
Update Date2026-08-18 20:41:38 UTC
SynCED IDCED0126122
Secondary Accession Numbers
  • CHEM006947
Identification
Common NameOCTAHYDRO-4,8A-DIMETHYL-4A(2H)-NAPHTHOL
ClassSmall Molecule
Description
OCTAHYDRO-4,8A-DIMETHYL-4A(2H)-NAPHTHOL is an organic compound with the formula C12H22O and an average molecular weight of 182.30 g/mol. OCTAHYDRO-4,8A-DIMETHYL-4A(2H)-NAPHTHOL belongs to the alcohols and polyols, a subclass of organooxygen compounds within the organic compounds. In industrial applications, this compound is utilized as a fragrance, as well as a flavouring and nutrient. It is found in or released from nine recorded sources across several categories. Within food, food processing and cookware, it is associated with the preparation of wine or sparkling wine, the preparation of vinegar, fermentation processes for beer, food preservation, molasses, and the treatment of molasses. Additionally, it is found in household cleaning and consumer products, specifically within perfumes used in soaps and detergents. The compound is also released from electrical and electronic equipment, including television systems and electric switches.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
1,10-Dimethyl-9-decalolHMDB
11,12,13-Trinor-5-eudesmanolHMDB
4,8a-dimethyloctahydro-4a(2H)-NaphthalenolHMDB
4,8alpha-Dimethyl-octahydro-naphthalen-4alpha-olHMDB
octahydro-4,8a-Dimethyl-4a(2H)-naphthalenol, 9ciHMDB
Chemical FormulaC12H22O
Average Molecular Mass182.303 g/mol
Monoisotopic Mass182.167 g/mol
CAS Registry Number23333-91-7
IUPAC Name4,8a-dimethyl-decahydronaphthalen-4a-ol
Traditional Namegeosmin
SMILESCC1CCCC2(C)CCCCC12O
InChI IdentifierInChI=1S/C12H22O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h10,13H,3-9H2,1-2H3
InChI KeyJLPUXFOGCDVKGO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentTertiary alcohols
Alternative Parents
Substituents
  • Tertiary alcohol
  • Cyclic alcohol
  • Hydrocarbon derivative
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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 Solubility0.051 g/LALOGPS
logP3.66ALOGPS
logP3.17ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-0.0047ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity54.58 m³·mol⁻¹ChemAxon
Polarizability22.19 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0udr-1900000000-73211b3533617178344cNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-01tj-3490000000-3ed4f0a4110d091adc8eNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0159-0900000000-f6d5dbada1d48ea6ad2cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0159-2900000000-ced0e0d8d0358c61d547Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-059l-6900000000-380ea2bfec405ce5f64bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0900000000-f5e30aaf3cdff12d77a2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0900000000-4a166ae95fb9e5300392Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0gc9-1900000000-08145a39383b88307efdNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0900000000-42496e3dcea777318d2eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0159-2900000000-d36109084630437fa1a0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0007-9000000000-2131b82b958f6d9e7989Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0900000000-2d87f53c30e614a48654Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0900000000-2d87f53c30e614a48654Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0900000000-ad67dd9ba98bb5660914Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2390.0 Log mg/kg [1300:4300]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementNot Available
CEDs000070Stormwater runoff?Stormwater runoff refers to the flow of rainwater or melted snow that does not soak into the ground and instead collects pollutants as it travels over impervious surfaces such as roads and parking lots.Automotive & urban infrastructureNot Available
CEDs000490Personal care & cosmeticsNot Available
CEDs000517Electric Switches?Electric switches, integral components in numerous devices, can be a source of synthetic chemical contamination due to the materials and manufacturing processes involved in their production.Electrical & Electronic EquipmentNot Available
CEDs000537Television Systems?Television systems can be a source of synthetic chemical contamination due to the various materials and components used in their manufacture and operation.Electrical & Electronic EquipmentNot Available
CEDs000544Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.Food, food processing & cookwareNot Available
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwareNot Available
CEDs000546Molasses And Treatment Of Molasses?Molasses is a thick, viscous byproduct of sugar production, derived from the extraction of sugar cane or sugar beet juice.Food, food processing & cookwareNot Available
CEDs000548Preparation Of Vinegar?Vinegar is produced through the fermentation of ethanol by acetic acid bacteria, resulting in a solution that typically contains 4-8% acetic acid.Food, food processing & cookwareNot Available
CEDs000549Preparation Of Wine Or Sparkling Wine?The preparation of wine or sparkling wine involves various stages, including fermentation, aging, and bottling, which can introduce potential sources of synthetic chemical contamination.Food, food processing & cookwareNot Available
CEDs000551Processing Fish?Processing fish can lead to synthetic chemical contamination through various stages of production and preservation.Food, food processing & cookwareNot Available
CEDs000561Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.Household cleaning & consumer productsNot Available
CEDs000580Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.Industrial manufacturing & chemical processingNot Available
CEDs000604Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.Agriculture & land managementNot Available
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.Agriculture & land managementNot Available
CEDs000606Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.Agriculture & land managementNot Available
CEDs000609Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.Personal care & cosmeticsNot Available
CEDs000610Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.Personal care & cosmeticsNot Available
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsNot Available
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsNot Available
CEDs000678Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.Agriculture & land managementNot Available
CEDs000684Cements?Cements are a composite material primarily used as a binding agent in construction applications, formed by the calcination of limestone and clay minerals at high temperatures.Building & ConstructionNot Available
CEDs000686Clay Wares?Clay wares are ceramic products made from natural clay, often utilized in various construction applications such as tiles, bricks, and sanitary ware.Building & ConstructionNot Available
CEDs000690Lime?Lime, primarily comprised of calcium oxide (CaO) or calcium hydroxide (Ca(OH)₂), is widely used in various applications, including as a key ingredient in mortars, plasters, and cement.Building & ConstructionNot Available
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingNot Available
CEDs000738Cooling Circuit Water?Cooling circuit water is utilized in various industrial processes to absorb and dissipate heat generated during operations.Industrial manufacturing & chemical processingNot Available
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsNot Available
CEDs000743Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.Wastewater, sanitation & biosolidsNot Available
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureAbscisic acid 8'-hydroxylase 3Q9FH76Arabidopsis thalianaPredicted (SEA)
Prediction Confidence Score
0.304
Applicability Domain
0.304
Statistical Significance
2.00e-05
Supporting Reference Compounds
1
E-value
0.155698
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)
Prediction Confidence Score
0.193
Applicability Domain
0.213 Low confidence
Statistical Significance
0.8081
Supporting Reference Compounds
532
E-value
6291.15
Click to view 3D structureMu-type opioid receptorP33535Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.192
Applicability Domain
0.213 Low confidence
Statistical Significance
0.3699
Supporting Reference Compounds
229
E-value
2879.41
Click to view 3D structureANK_REP_REGION domain-containing proteinH0VJD1Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.191
Applicability Domain
0.191 Low confidence
Statistical Significance
0.0141
Supporting Reference Compounds
1
E-value
109.612
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)
Prediction Confidence Score
0.191
Applicability Domain
0.213 Low confidence
Statistical Significance
0.7992
Supporting Reference Compounds
527
E-value
6221.48
Click to view 3D structureTransient receptor potential cation channel subfamily A member 1Q6RI86Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.191
Applicability Domain
0.232 Low confidence
Statistical Significance
0.1961
Supporting Reference Compounds
56
E-value
1526.93
Delta-type opioid receptor structureClick to view 3D structureDelta-type opioid receptorP41143HumansPredicted (SEA)
Prediction Confidence Score
0.186
Applicability Domain
0.2 Low confidence
Statistical Significance
0.7842
Supporting Reference Compounds
427
E-value
6104.78
Click to view 3D structureKappa-type opioid receptorP41144Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.184
Applicability Domain
0.213 Low confidence
Statistical Significance
0.4736
Supporting Reference Compounds
199
E-value
3686.94
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.184
Applicability Domain
0.2 Low confidence
Statistical Significance
0.8869
Supporting Reference Compounds
593
E-value
6904.29
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)
Prediction Confidence Score
0.184
Applicability Domain
0.2 Low confidence
Statistical Significance
0.872
Supporting Reference Compounds
451
E-value
6788.69
Click to view 3D structureAlpha-glucosidase MAL12P53341Saccharomyces cerevisiae S288cPredicted (SEA)
Prediction Confidence Score
0.183
Applicability Domain
0.183 Low confidence
Statistical Significance
0.0014
Supporting Reference Compounds
1
E-value
11.0546
Click to view 3D structureMu-type opioid receptorP97266Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.181
Applicability Domain
0.213 Low confidence
Statistical Significance
0.4458
Supporting Reference Compounds
186
E-value
3470.6
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)
Prediction Confidence Score
0.174
Applicability Domain
0.191 Low confidence
Statistical Significance
0.7616
Supporting Reference Compounds
201
E-value
5929.39
Androgen receptor structureClick to view 3D structureAndrogen receptorP15207Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.172
Applicability Domain
0.185 Low confidence
Statistical Significance
0.2287
Supporting Reference Compounds
73
E-value
1780.49
Click to view 3D structureProgesterone receptorQ690N0Bos taurusPredicted (SEA)
Prediction Confidence Score
0.172
Applicability Domain
0.185 Low confidence
Statistical Significance
0.0512
Supporting Reference Compounds
40
E-value
398.666
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)
Prediction Confidence Score
0.171
Applicability Domain
0.191 Low confidence
Statistical Significance
0.9544
Supporting Reference Compounds
506
E-value
7430.16
Glyceraldehyde-3-phosphate dehydrogenase structureClick to view 3D structureGlyceraldehyde-3-phosphate dehydrogenaseP46406Oryctolagus cuniculusPredicted (SEA)
Prediction Confidence Score
0.171
Applicability Domain
0.171 Low confidence
Statistical Significance
7.30e-04
Supporting Reference Compounds
1
E-value
5.68299
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)
Prediction Confidence Score
0.17
Applicability Domain
0.188 Low confidence
Statistical Significance
0.9543
Supporting Reference Compounds
562
E-value
7428.84
Acidic phospholipase A2 2 structureClick to view 3D structureAcidic phospholipase A2 2P15445Naja najaPredicted (SEA)
Prediction Confidence Score
0.169
Applicability Domain
0.206 Low confidence
Statistical Significance
0.0012
Supporting Reference Compounds
3
E-value
9.34191
Sex hormone-binding globulin structureClick to view 3D structureSex hormone-binding globulinP04278HumansPredicted (SEA)
Prediction Confidence Score
0.168
Applicability Domain
0.178 Low confidence
Statistical Significance
0.0276
Supporting Reference Compounds
33
E-value
215.253
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)
Prediction Confidence Score
0.168
Applicability Domain
0.232 Low confidence
Statistical Significance
0.7903
Supporting Reference Compounds
104
E-value
6152.27
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)
Prediction Confidence Score
0.168
Applicability Domain
0.185 Low confidence
Statistical Significance
0.9849
Supporting Reference Compounds
825
E-value
7667.14
Galactocerebrosidase structureClick to view 3D structureGalactocerebrosidaseP54818Mus musculusPredicted (SEA)
Prediction Confidence Score
0.167
Applicability Domain
0.167 Low confidence
Statistical Significance
6.60e-04
Supporting Reference Compounds
1
E-value
5.13805
Click to view 3D structureSpermidine synthaseQ6QA75Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.167
Applicability Domain
0.167 Low confidence
Statistical Significance
4.90e-04
Supporting Reference Compounds
1
E-value
3.81461
Click to view 3D structureSpermidine synthaseQ4CXJ6Trypanosoma cruzi (strain CL Brener)Predicted (SEA)
Prediction Confidence Score
0.167
Applicability Domain
0.167 Low confidence
Statistical Significance
4.90e-04
Supporting Reference Compounds
1
E-value
3.81461
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0036461
FooDB IDFDB015352
Phenol Explorer IDNot Available
KNApSAcK IDC00013224
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkGeosmin
Chemspider ID1176
ChEBI ID46702
PubChem Compound ID1213
Kegg Compound IDC16286
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available