[(e)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enyl] formate (CED0127903)

Record Information
Version1.0
Creation Date2026-08-19 12:41:23 UTC
Update Date2026-08-19 12:41:23 UTC
Accession NumberCHEM186220
Identification
Common Name[(e)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enyl] formate
ClassSmall Molecule
Description
[(e)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enyl] formate is an organic compound with the formula C15H24O2 and an average molecular weight of 236.35 g/mol. [(e)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-1-enyl] formate belongs to the carboxylic acid derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. This substance has been identified in one recorded source, specifically in the preparation of wine or sparkling wine within the category of food, food processing and cookware.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC15H24O2
Average Molecular Mass236.350 g/mol
Monoisotopic Mass236.178 g/mol
CAS Registry Number21730-91-6
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C15H24O2/c1-12(10-17-11-16)7-8-14-13(2)6-5-9-15(14,3)4/h10-11H,5-9H2,1-4H3/b12-10+
InChI KeyMJURCEOLOMHLAX-ZRDIBKRKSA-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
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
5669.0Log mg/kg[3200:10000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structurePhospholipase A2 alphaP00623Crotalus adamanteusPredicted (SEA)0.0778492
Click to view 3D structurePhospholipase A2B7UUK1Apis melliferaPredicted (SEA)0.0778492
Beta-lactoglobulin structureClick to view 3D structureBeta-lactoglobulinP02754Bos taurusPredicted (SEA)0.544945
Retinoic acid receptor RXR-alpha structureClick to view 3D structureRetinoic acid receptor RXR-alphaP19793HumansPredicted (SEA)32.3853
Click to view 3D structureRetinoic acid receptor alphaP11416Mus musculusPredicted (SEA)3.97031
Click to view 3D structureAldehyde dehydrogenase 1A1P27463Gallus gallusPredicted (SEA)0.778492
Retinoic acid receptor gamma structureClick to view 3D structureRetinoic acid receptor gammaP13631HumansPredicted (SEA)29.7384
Retinoic acid receptor beta structureClick to view 3D structureRetinoic acid receptor betaP10826HumansPredicted (SEA)19.5402
Retinoic acid receptor alpha structureClick to view 3D structureRetinoic acid receptor alphaP10276HumansPredicted (SEA)31.6068
Click to view 3D structureRetinoic acid receptor gammaP18911Mus musculusPredicted (SEA)4.35956
Retinoic acid receptor beta structureClick to view 3D structureRetinoic acid receptor betaP22605Mus musculusPredicted (SEA)4.28171
Retinoic acid receptor RXR-gamma structureClick to view 3D structureRetinoic acid receptor RXR-gammaP48443HumansPredicted (SEA)11.0546
Prosaposin structureClick to view 3D structureProsaposinP07602HumansPredicted (SEA)1.01204
Retinoic acid receptor RXR-alpha structureClick to view 3D structureRetinoic acid receptor RXR-alphaP28700Mus musculusPredicted (SEA)7.31783
Retinoic acid receptor RXR-beta structureClick to view 3D structureRetinoic acid receptor RXR-betaP28702HumansPredicted (SEA)18.5281
Cellular retinoic acid-binding protein 1 structureClick to view 3D structureCellular retinoic acid-binding protein 1P62965Mus musculusPredicted (SEA)1.16774
Click to view 3D structureCellular retinoic acid-binding protein 2P22935Mus musculusPredicted (SEA)1.16774
Click to view 3D structureCellular retinoic acid-binding protein 1P40220Gallus gallusPredicted (SEA)1.16774
Amyloid-beta precursor protein structureClick to view 3D structureAmyloid-beta precursor proteinP05067HumansPredicted (SEA)413.457
Click to view 3D structureRetinoic acid receptor RXR-gammaP28705Mus musculusPredicted (SEA)13.3901
Click to view 3D structureRetinoic acid receptor RXR-betaP28704Mus musculusPredicted (SEA)13.3122
Alpha-synuclein structureClick to view 3D structureAlpha-synucleinP37840HumansPredicted (SEA)53.5603
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)4167.5
Adenosine receptor A3 structureClick to view 3D structureAdenosine receptor A3P0DMS8HumansPredicted (SEA)2516.79
Bile salt export pump structureClick to view 3D structureBile salt export pumpO95342HumansPredicted (SEA)864.282
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available