2-Isopropyl-2,3-dimethylbutyronitrile (CED0169886)

Record Information
Version1.0
Creation Date2026-04-05 01:41:13 UTC
Update Date2026-08-25 14:13:41 UTC
Accession NumberCHEM088517
Identification
Common Name2-Isopropyl-2,3-dimethylbutyronitrile
ClassSmall Molecule
Description
2-Isopropyl-2,3-dimethylbutyronitrile (C9H17N) is an organic nitrogen compound with an average molecular weight of 139.24 g/mol. 2-Isopropyl-2,3-dimethylbutyronitrile belongs to the organic cyanides, a subclass of organonitrogen compounds within the organic compounds. This substance has been found in or released from two recorded sources, specifically electrical and electronic equipment including power cables and loudspeakers.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC9H17N
Average Molecular Mass139.242 g/mol
Monoisotopic Mass139.136 g/mol
CAS Registry Number55897-64-8
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC(C)C(C)(C#N)C(C)C
InChI IdentifierInChI=1/C9H17N/c1-7(2)9(5,6-10)8(3)4/h7-8H,1-5H3
InChI KeyXSQHUYDRSDBCHN-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
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
911.0Log mg/kg[510:1600]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
526LoudspeakersElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
589Life BuoysMarine, shipping & aquacultureNot 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 structureUDP-glucuronosyltransferase 1A4P22310HumansPredicted (SEA)24.9896
Cathepsin S structureClick to view 3D structureCathepsin SP25774HumansPredicted (SEA)6053.32
Cathepsin K structureClick to view 3D structureCathepsin KP43235HumansPredicted (SEA)5933.67
Papain structureClick to view 3D structurePapainP00784Carica papayaPredicted (SEA)2392.62
Click to view 3D structureProcathepsin LP25975Bos taurusPredicted (SEA)1498.52
Cathepsin B structureClick to view 3D structureCathepsin BP07858HumansPredicted (SEA)6467.64
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)7756.04
Click to view 3D structureScytalone dehydrataseP56221Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)Predicted (SEA)1369.68
Procathepsin L structureClick to view 3D structureProcathepsin LP07711HumansPredicted (SEA)7377.54
ATP-dependent translocase ABCB1 structureClick to view 3D structureATP-dependent translocase ABCB1P08183HumansPredicted (SEA)7590.3
Tyrosine-protein kinase JAK2 structureClick to view 3D structureTyrosine-protein kinase JAK2O60674HumansPredicted (SEA)7747.4
Androgen receptor structureClick to view 3D structureAndrogen receptorP10275HumansPredicted (SEA)7577.45
Click to view 3D structure4-hydroxyphenylpyruvate dioxygenaseO23920Daucus carotaPredicted (SEA)1796.99
Protein kinase C delta type structureClick to view 3D structureProtein kinase C delta typeQ05655HumansPredicted (SEA)7752.93
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)7775.58
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)7766.47
Cruzipain structureClick to view 3D structureCruzipainP25779Trypanosoma cruziPredicted (SEA)7441.3
Protein kinase C theta type structureClick to view 3D structureProtein kinase C theta typeQ04759HumansPredicted (SEA)7730.19
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)7774.26
Click to view 3D structureCathepsin KP43236Oryctolagus cuniculusPredicted (SEA)6177.02
Cathepsin G structureClick to view 3D structureCathepsin GP08311HumansPredicted (SEA)7342.19
Click to view 3D structureChymotrypsin-like elastase family member 2AP08419Sus scrofaPredicted (SEA)5901.2
Aurora kinase A structureClick to view 3D structureAurora kinase AO14965HumansPredicted (SEA)7763.98
Click to view 3D structureAndrogen receptorP15207Rattus norvegicusPredicted (SEA)6833.29
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)7773.17
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available