4-Methyloctane (CED0017495)

Record Information
Version1.0
Creation Date2026-04-04 23:20:39 UTC
Update Date2026-08-25 15:39:10 UTC
Accession NumberCHEM084744
Identification
Common Name4-Methyloctane
ClassSmall Molecule
Description
4-Methyloctane (C9H20) is an organic compound with an average molecular weight of 128.26 g/mol. 4-Methyloctane belongs to the alkanes, a subclass of saturated hydrocarbons within the organic compounds. This substance has been identified in or released from 13 recorded sources. Within the category of electrical and electronic equipment, it is associated with antennas, amplifiers, electric switches, electric hearing aids, emergency protective devices, and four additional sources. In the context of food, food processing, and cookware, it is found in food contact materials, the processing of meats, and fermentation processes for beer. Additionally, it is present in household cleaning and consumer products, specifically soap detergents. Human exposure to 4-methyloctane occurs through touch, oral, and inhalation routes. Regarding its presence in plastics, findings in polypropylene remain inconclusive.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC9H20
Average Molecular Mass128.259 g/mol
Monoisotopic Mass128.157 g/mol
CAS Registry Number2216-34-4
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCCCC(C)CCC
InChI IdentifierInChI=1/C9H20/c1-4-6-8-9(3)7-5-2/h9H,4-8H2,1-3H3
InChI KeyDOGIHOCMZJUJNR-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
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-070l-9100000000-e7708e00c7513d73ebffNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-1900000000-cb61a8543a39e7d75340Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-8900000000-4523d3d91eb7abfb8794Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-8fc40e65a4927e909077Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0900000000-bb66db45b8f440c51089Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0900000000-1fb2074351a02ffee101Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03g3-9600000000-2f220c322a74b36f59a0Not 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
6187.0Log mg/kg[3500:11000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
494Food contact materialsFood, food processing & cookwareNot Available
505AmplifiersElectrical & Electronic EquipmentNot Available
506AntennasElectrical & Electronic EquipmentNot Available
516Electric Hearing AidsElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
520Emergency Protective DevicesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
539Video GamesElectrical & Electronic EquipmentNot Available
540X Ray TubesElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
552Processing MeatsFood, food processing & cookwareNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
596AcaricidesAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
601Lawn MowersAgriculture & land managementNot Available
602MolluscicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
604Pest AttractantsAgriculture & land managementNot Available
605Pest RepellantsAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
630ToysRecreation & sports surfacesNot Available
642FootwearTextiles, leather & furnishingsNot Available
662Yarns Or ThreadsTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)1565.78
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)80.4961
Click to view 3D structureFarnesyl pyrophosphate synthaseQ0GKD7Leishmania donovaniPredicted (SEA)30.439
Click to view 3D structureSodium- and chloride-dependent creatine transporter 1P28570Rattus norvegicusPredicted (SEA)9.6533
Click to view 3D structureS-methylmethionine--homocysteine S-methyltransferase BHMT2Q9H2M3HumansPredicted (SEA)9.9647
Interstitial collagenase structureClick to view 3D structureInterstitial collagenaseP03956HumansPredicted (SEA)3440.55
Click to view 3D structurePeptide deformylaseQ9JN24Escherichia coliPredicted (SEA)134.056
Click to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)117.085
Phospholipase A2, membrane associated structureClick to view 3D structurePhospholipase A2, membrane associatedP14555HumansPredicted (SEA)959.336
Farnesyl pyrophosphate synthase structureClick to view 3D structureFarnesyl pyrophosphate synthaseP14324HumansPredicted (SEA)196.18
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)3752.57
Geranylgeranyl pyrophosphate synthase structureClick to view 3D structureGeranylgeranyl pyrophosphate synthaseO95749HumansPredicted (SEA)66.9503
Click to view 3D structureLysosomal alpha-glucosidaseQ6P7A9Rattus norvegicusPredicted (SEA)13.5458
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)846.532
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)3642.49
Phospholipase A2 structureClick to view 3D structurePhospholipase A2P04054HumansPredicted (SEA)1415.14
Click to view 3D structurePhospholipase BQ9P8P2Cryptococcus neoformansPredicted (SEA)2.25763
Click to view 3D structureUDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligaseQ5HMD9Staphylococcus epidermidis (strain ATCC 35984 / RP62A)Predicted (SEA)14.48
Click to view 3D structureCAI-1 autoinducer sensor kinase/phosphatase CqsSQ9KM66Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)Predicted (SEA)20.2408
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)1139.32
All-trans-retinol dehydrogenase [NAD(+)] ADH7 structureClick to view 3D structureAll-trans-retinol dehydrogenase [NAD(+)] ADH7P40394HumansPredicted (SEA)16.1148
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)1731.99
Click to view 3D structureFatty-acid amide hydrolase 1O08914Mus musculusPredicted (SEA)670.671
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)714.812
Click to view 3D structureCannabinoid receptor 1P47746Mus musculusPredicted (SEA)296.606
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available