4-acetyl-4-methylheptanedinitrile (CED0130908)

Record Information
Version1.0
Creation Date2026-08-18 00:54:25 UTC
Update Date2026-08-18 00:54:25 UTC
Accession NumberCHEM146803
Identification
Common Name4-acetyl-4-methylheptanedinitrile
ClassSmall Molecule
Description
4-acetyl-4-methylheptanedinitrile is an organic compound with the formula C10H14N2O and an average molecular weight of 178.23 g/mol. 4-acetyl-4-methylheptanedinitrile belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. The compound is identified in or released from 13 recorded sources. Within household cleaning and consumer products, it is associated with bleaching agents, cigar cigarettes, non electric simulated smoking devices, other smoking requisites, and tobacco pipes, among one other source. In the context of food, food processing, and cookware, the compound is linked to the preparation of malt, the preparation of wort, fermentation processes for beer, and the preparation of wine or sparkling wine. Additionally, it is found in electrical and electronic equipment, specifically in electric switches, electrically stimulated smoking devices, and fixed capacitors and their manufacture.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC10H14N2O
Average Molecular Mass178.230 g/mol
Monoisotopic Mass178.111 g/mol
CAS Registry Number1681-17-0
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C10H14N2O/c1-9(13)10(2,5-3-7-11)6-4-8-12/h3-6H2,1-2H3
InChI KeyXWNSFEAWWGGSKJ-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
1572.0Log mg/kg[880:2800]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
233BrushesPersonal care & cosmeticsNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
547Preparation Of MaltFood, food processing & cookwareNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
550Preparation Of WortFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
566Tobacco PipesHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
578Making CigarsIndustrial manufacturing & chemical processingNot Available
579Manufacture Of Iron Or SteelIndustrial manufacturing & chemical processingNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
609AftershavePersonal care & cosmeticsNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
612Body Washing Or Cleaning ImplementsPersonal care & cosmeticsNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
633Azo DyesTextiles, leather & furnishingsNot Available
638Decorating TextilesTextiles, 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
Cathepsin S structureClick to view 3D structureCathepsin SP25774HumansPredicted (SEA)1467.07
Cathepsin K structureClick to view 3D structureCathepsin KP43235HumansPredicted (SEA)1656.63
Papain structureClick to view 3D structurePapainP00784Carica papayaPredicted (SEA)581.767
Click to view 3D structureProcathepsin LP25975Bos taurusPredicted (SEA)414.391
Cathepsin B structureClick to view 3D structureCathepsin BP07858HumansPredicted (SEA)2202.67
Folliculin-interacting protein 1 structureClick to view 3D structureFolliculin-interacting protein 1Q8TF40HumansPredicted (SEA)32.6188
Procathepsin L structureClick to view 3D structureProcathepsin LP07711HumansPredicted (SEA)3741.36
Cruzipain structureClick to view 3D structureCruzipainP25779Trypanosoma cruziPredicted (SEA)2999.06
Click to view 3D structureCathepsin KP43236Oryctolagus cuniculusPredicted (SEA)1284.98
Cathepsin G structureClick to view 3D structureCathepsin GP08311HumansPredicted (SEA)2835.11
Click to view 3D structureChymotrypsin-like elastase family member 2AP08419Sus scrofaPredicted (SEA)1186.03
Palmitoyltransferase ZDHHC20 structureClick to view 3D structurePalmitoyltransferase ZDHHC20Q5W0Z9HumansPredicted (SEA)40.793
Click to view 3D structureChymotrypsinogen BP17538HumansPredicted (SEA)1854.29
Click to view 3D structure4-hydroxyphenylpyruvate dioxygenaseO23920Daucus carotaPredicted (SEA)358.418
Click to view 3D structureScytalone dehydrataseP56221Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)Predicted (SEA)587.917
Click to view 3D structureGlyceraldehyde-3-phosphate dehydrogenaseP46406Oryctolagus cuniculusPredicted (SEA)4.51525
Mitogen-activated protein kinase 8 structureClick to view 3D structureMitogen-activated protein kinase 8P45983HumansPredicted (SEA)7483.72
Serine/threonine-protein kinase D3 structureClick to view 3D structureSerine/threonine-protein kinase D3O94806HumansPredicted (SEA)7400.66
Androgen receptor structureClick to view 3D structureAndrogen receptorP10275HumansPredicted (SEA)5918.33
Tyrosine-protein kinase Fyn structureClick to view 3D structureTyrosine-protein kinase FynP06241HumansPredicted (SEA)7520.23
Chymase structureClick to view 3D structureChymaseP23946HumansPredicted (SEA)3421.86
Tyrosine-protein kinase Lck structureClick to view 3D structureTyrosine-protein kinase LckP06239HumansPredicted (SEA)7628.29
Ribosomal protein S6 kinase alpha-3 structureClick to view 3D structureRibosomal protein S6 kinase alpha-3P51812HumansPredicted (SEA)7494.93
Free fatty acid receptor 1 structureClick to view 3D structureFree fatty acid receptor 1O14842HumansPredicted (SEA)4345.85
Serine/threonine-protein kinase PAK 4 structureClick to view 3D structureSerine/threonine-protein kinase PAK 4O96013HumansPredicted (SEA)7487.38
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available