2-(2,6-Dimethyl-1,5-heptadienyl)-1,3-dioxolane (CED0188572)

Record Information
Version1.0
Creation Date2026-03-31 21:39:00 UTC
Update Date2026-08-18 20:09:24 UTC
SynCED IDCED0188572
Secondary Accession Numbers
  • CHEM058092
Identification
Common Name2-(2,6-Dimethyl-1,5-heptadienyl)-1,3-dioxolane
ClassSmall Molecule
Description
2-(2,6-Dimethyl-1,5-heptadienyl)-1,3-dioxolane belongs to the 1,3-dioxolanes, a subclass of dioxolanes within the organic compounds. This organoheterocyclic compound has the formula C12H20O2 and an average molecular weight of 196.29 g/mol. Industrially, it is used as a fragrance. It has been recorded in indoor air, dust, and atmospheric transport, with inhalation serving as a recorded route of exposure.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC12H20O2
Average Molecular Mass196.290 g/mol
Monoisotopic Mass196.146 g/mol
CAS Registry Number66408-78-4
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC(C)=CCCC(C)=CC1OCCO1
InChI IdentifierInChI=1S/C12H20O2/c1-10(2)5-4-6-11(3)9-12-13-7-8-14-12/h5,9,12H,4,6-8H2,1-3H3
InChI KeyKSDZVTNRVWBTFN-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
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 PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
5300.0 Log mg/kg [3000:9400]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 EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000019Indoor air?Indoor air can be a significant reservoir for synthetic chemical contaminants, which often originate from various sources within enclosed environments.Air, dust & atmospheric transportNot Available
CEDs000490Personal care & cosmeticsNot 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 productsPubChem
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.Agriculture & land managementPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
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 & cosmeticsPubChem
CEDs000735Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.Defense & military infrastructurePubChem
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 structureSqualene epoxidaseA7L861Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.395
Applicability Domain
0.4
Statistical Significance
4.00e-05
Supporting Reference Compounds
2
E-value
0.311397
Click to view 3D structureProtein-S-isoprenylcysteine O-methyltransferaseP32584Saccharomyces cerevisiae S288cPredicted (SEA)
Prediction Confidence Score
0.341
Applicability Domain
0.341
Statistical Significance
7.00e-05
Supporting Reference Compounds
1
E-value
0.544945
Click to view 3D structureLanosterol synthaseQ04782YeastPredicted (SEA)
Prediction Confidence Score
0.34
Applicability Domain
0.34
Statistical Significance
5.00e-05
Supporting Reference Compounds
1
E-value
0.389246
Click to view 3D structureProtein-S-isoprenylcysteine O-methyltransferaseQ9WVM4Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.324
Applicability Domain
0.368
Statistical Significance
9.00e-05
Supporting Reference Compounds
2
E-value
0.700643
Click to view 3D structureSqualene synthase ERG9P29704Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)Predicted (SEA)
Prediction Confidence Score
0.298
Applicability Domain
0.298 Low confidence
Statistical Significance
1.30e-04
Supporting Reference Compounds
1
E-value
1.01204
Click to view 3D structureInhibin alpha chainP05111HumansPredicted (SEA)
Prediction Confidence Score
0.286
Applicability Domain
0.286 Low confidence
Statistical Significance
4.20e-04
Supporting Reference Compounds
1
E-value
3.26967
Click to view 3D structureTransient receptor potential cation channel subfamily A member 1Q6RI86Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.274
Applicability Domain
0.306
Statistical Significance
0.004
Supporting Reference Compounds
56
E-value
31.5289
Click to view 3D structureTransient receptor potential cation channel subfamily M member 8Q8R455Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.274
Applicability Domain
0.306
Statistical Significance
0.0015
Supporting Reference Compounds
23
E-value
11.9109
Cytochrome P450 2B4 structureClick to view 3D structureCytochrome P450 2B4P00178Oryctolagus cuniculusPredicted (SEA)
Prediction Confidence Score
0.259
Applicability Domain
0.259 Low confidence
Statistical Significance
3.80e-04
Supporting Reference Compounds
1
E-value
2.95827
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
0.245
Applicability Domain
0.306
Statistical Significance
0.0627
Supporting Reference Compounds
104
E-value
488.115
Click to view 3D structureLanosterol synthaseP48450Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.238
Applicability Domain
0.378
Statistical Significance
6.00e-05
Supporting Reference Compounds
7
E-value
0.467095
Lanosterol synthase structureClick to view 3D structureLanosterol synthaseP48449HumansPredicted (SEA)
Prediction Confidence Score
0.235
Applicability Domain
0.378
Statistical Significance
0.0013
Supporting Reference Compounds
10
E-value
10.4318
Polyunsaturated fatty acid 5-lipoxygenase structureClick to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP09917HumansPredicted (SEA)
Prediction Confidence Score
0.229
Applicability Domain
0.292 Low confidence
Statistical Significance
0.1361
Supporting Reference Compounds
182
E-value
1059.61
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)
Prediction Confidence Score
0.227
Applicability Domain
0.269 Low confidence
Statistical Significance
0.1256
Supporting Reference Compounds
197
E-value
977.786
Beta-secretase 1 structureClick to view 3D structureBeta-secretase 1P56817HumansPredicted (SEA)
Prediction Confidence Score
0.223
Applicability Domain
0.269 Low confidence
Statistical Significance
0.179
Supporting Reference Compounds
163
E-value
1393.58
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)
Prediction Confidence Score
0.221
Applicability Domain
0.286 Low confidence
Statistical Significance
0.2894
Supporting Reference Compounds
200
E-value
2253.19
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)
Prediction Confidence Score
0.221
Applicability Domain
0.286 Low confidence
Statistical Significance
0.2742
Supporting Reference Compounds
175
E-value
2134.55
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)
Prediction Confidence Score
0.221
Applicability Domain
0.292 Low confidence
Statistical Significance
0.2447
Supporting Reference Compounds
201
E-value
1904.66
Click to view 3D structureProtein farnesyltransferase/geranylgeranyltransferase type-1 subunit alphaP29703Saccharomyces cerevisiae S288cPredicted (SEA)
Prediction Confidence Score
0.215
Applicability Domain
0.215 Low confidence
Statistical Significance
0.0027
Supporting Reference Compounds
1
E-value
20.7079
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)
Prediction Confidence Score
0.211
Applicability Domain
0.286 Low confidence
Statistical Significance
0.6112
Supporting Reference Compounds
506
E-value
4758.14
Transient receptor potential cation channel subfamily A member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily A member 1O75762HumansPredicted (SEA)
Prediction Confidence Score
0.207
Applicability Domain
0.286 Low confidence
Statistical Significance
0.1229
Supporting Reference Compounds
70
E-value
956.767
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)
Prediction Confidence Score
0.206
Applicability Domain
0.286 Low confidence
Statistical Significance
0.628
Supporting Reference Compounds
527
E-value
4888.7
Trehalose monomycolate exporter MmpL3 structureClick to view 3D structureTrehalose monomycolate exporter MmpL3A0QP27Mycolicibacterium smegmatisPredicted (SEA)
Prediction Confidence Score
0.206
Applicability Domain
0.34
Statistical Significance
0.0019
Supporting Reference Compounds
2
E-value
14.8692
Broad substrate specificity ATP-binding cassette transporter ABCG2 structureClick to view 3D structureBroad substrate specificity ATP-binding cassette transporter ABCG2Q9UNQ0HumansPredicted (SEA)
Prediction Confidence Score
0.206
Applicability Domain
0.34
Statistical Significance
0.3209
Supporting Reference Compounds
126
E-value
2498.34
Macrophage scavenger receptor types I and II structureClick to view 3D structureMacrophage scavenger receptor types I and IIP21757HumansPredicted (SEA)
Prediction Confidence Score
0.2
Applicability Domain
0.2 Low confidence
Statistical Significance
4.50e-04
Supporting Reference Compounds
1
E-value
3.50322
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available