Heptane, 2,4-dimethyl- (CED0186185)

Record Information
Version1.0
Creation Date2026-04-06 10:26:05 UTC
Update Date2026-08-25 15:39:21 UTC
Accession NumberCHEM122599
Identification
Common NameHeptane, 2,4-dimethyl-
ClassSmall Molecule
Description
Heptane, 2,4-dimethyl- is an organic compound with the chemical formula $\text{C}_9\text{H}_{20}$ and an average molecular weight of 128.25 g/mol. Heptane, 2,4-dimethyl- belongs to the alkanes, a subclass of saturated hydrocarbons within the organic compounds. This substance is found in or released from seven recorded sources. Within the category of electrical and electronic equipment, it is associated with electric switches, electrically stimulated smoking devices, line transmission systems, radio transmission systems, and video games. Additionally, it is found in household cleaning and consumer products, specifically in pipe accessories and tobacco smoke filters.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC9H20
Average Molecular Mass128.250 g/mol
Monoisotopic Mass128.157 g/mol
CAS Registry Number2213-23-2
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCCC(C)CC(C)C
InChI IdentifierInChI=1S/C9H20/c1-5-6-9(4)7-8(2)3/h8-9H,5-7H2,1-4H3
InChI KeyAUKVIBNBLXQNIZ-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 Spectrumsplash10-0773-9100000000-430aa85239fd6ce9e372Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-1900000000-9886f1b11c7cf6cbde12Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-7900000000-6a80d349220f579c6fb2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0abc-9000000000-75517d3f80cdeb5f91a2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0900000000-2f26ccd17018a12a7c34Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0900000000-07ab0c92b13586a1c597Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-08i0-8900000000-4f7599b9fc8b89f8f189Not 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
5919.0Log mg/kg[3300:11000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
517Electric SwitchesElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
525Line Transmission SystemsElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
539Video GamesElectrical & Electronic EquipmentNot Available
562Pipe AccessoriesHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
605Pest RepellantsAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
642FootwearTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureLeucine aminopeptidaseQ29571Sus scrofaPredicted (SEA)0.389246
Click to view 3D structureAminopeptidase NP15145Sus scrofaPredicted (SEA)160.447
Aminopeptidase N structureClick to view 3D structureAminopeptidase NP15144HumansPredicted (SEA)582.779
Click to view 3D structureAminopeptidase BO09175Rattus norvegicusPredicted (SEA)210.971
Procathepsin L structureClick to view 3D structureProcathepsin LP07711HumansPredicted (SEA)3065.94
Click to view 3D structureCytosol aminopeptidaseP28838HumansPredicted (SEA)639.921
Calpain-1 catalytic subunit structureClick to view 3D structureCalpain-1 catalytic subunitP07384HumansPredicted (SEA)1075.33
Cathepsin B structureClick to view 3D structureCathepsin BP07858HumansPredicted (SEA)3732.33
Endoplasmic reticulum aminopeptidase 1 structureClick to view 3D structureEndoplasmic reticulum aminopeptidase 1Q9NZ08HumansPredicted (SEA)676.043
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)5262.69
Click to view 3D structureGroup VII phospholipase A2Q6UB75Sus scrofaPredicted (SEA)115.762
Click to view 3D structureUDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligaseQ5HMD9Staphylococcus epidermidis (strain ATCC 35984 / RP62A)Predicted (SEA)73.9568
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)7227.91
Thrombospondin-1 structureClick to view 3D structureThrombospondin-1P07996HumansPredicted (SEA)191.898
Click to view 3D structurePepsin AP00791Sus scrofaPredicted (SEA)1110.05
Click to view 3D structureS-methylmethionine--homocysteine S-methyltransferase BHMT2Q9H2M3HumansPredicted (SEA)25.9238
Click to view 3D structureMHC class IIQ6MGC4Rattus norvegicusPredicted (SEA)368.227
Click to view 3D structureCathepsin BP07688Bos taurusPredicted (SEA)874.013
Click to view 3D structureGlutathionylspermidine synthaseP90518Crithidia fasciculataPredicted (SEA)241.255
Endoplasmic reticulum aminopeptidase 2 structureClick to view 3D structureEndoplasmic reticulum aminopeptidase 2Q6P179HumansPredicted (SEA)1440.52
Phospholipase A2, membrane associated structureClick to view 3D structurePhospholipase A2, membrane associatedP14555HumansPredicted (SEA)3753.5
Click to view 3D structureSerine/threonine-protein phosphatase PP1-alpha catalytic subunitP62139Oryctolagus cuniculusPredicted (SEA)6.22794
Click to view 3D structureAminopeptidase BQ9H4A4HumansPredicted (SEA)373.131
Cathepsin K structureClick to view 3D structureCathepsin KP43235HumansPredicted (SEA)6282.98
Interstitial collagenase structureClick to view 3D structureInterstitial collagenaseP03956HumansPredicted (SEA)6931.93
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available