2,2-Dimethylpentane-1,5-diyl diisocyanate (CED0127760)

Record Information
Version1.0
Creation Date2026-04-05 08:11:25 UTC
Update Date2026-04-05 08:11:25 UTC
Accession NumberCHEM096876
Identification
Common Name2,2-Dimethylpentane-1,5-diyl diisocyanate
ClassSmall Molecule
Description
2,2-Dimethylpentane-1,5-diyl diisocyanate is an organic nitrogen compound with the formula C9H14N2O2 and an average molecular weight of 182.22 g/mol. 2,2-Dimethylpentane-1,5-diyl diisocyanate belongs to the isocyanates, a subclass of organonitrogen compounds within the organic compounds. This substance is identified as being found in or released from one recorded source: Electrical & Electronic Equipment (Superconducting Magnets And Superconducting Coils).
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC9H14N2O2
Average Molecular Mass182.223 g/mol
Monoisotopic Mass182.106 g/mol
CAS Registry Number93859-12-2
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC(C)(CCCN=C=O)CN=C=O
InChI IdentifierInChI=1/C9H14N2O2/c1-9(2,6-11-8-13)4-3-5-10-7-12/h3-6H2,1-2H3
InChI KeyOUJCKESIGPLCRN-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
1530.0Log mg/kg[860:2700]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
535Superconducting Magnets And Superconducting CoilsElectrical & Electronic EquipmentNot Available
631Anthraquinone DyesTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Farnesyl pyrophosphate synthase structureClick to view 3D structureFarnesyl pyrophosphate synthaseP14324HumansPredicted (SEA)2284.02
Geranylgeranyl pyrophosphate synthase structureClick to view 3D structureGeranylgeranyl pyrophosphate synthaseO95749HumansPredicted (SEA)1092.69
Click to view 3D structureFarnesyl pyrophosphate synthaseQ0GKD7Leishmania donovaniPredicted (SEA)655.568
Macrophage migration inhibitory factor structureClick to view 3D structureMacrophage migration inhibitory factorP14174HumansPredicted (SEA)4251.03
Free fatty acid receptor 1 structureClick to view 3D structureFree fatty acid receptor 1O14842HumansPredicted (SEA)6773.58
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)7738.29
Click to view 3D structureCG8425-PA [Drosophila melanogaster]A1ZA98Drosophila melanogasterPredicted (SEA)244.057
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)7774.49
N-acylethanolamine-hydrolyzing acid amidase structureClick to view 3D structureN-acylethanolamine-hydrolyzing acid amidaseQ02083HumansPredicted (SEA)6339.5
Click to view 3D structureJuvenile hormone esteraseQ9GPG0Manduca sextaPredicted (SEA)267.568
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)6713.17
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)6857.12
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)7708.01
Monoglyceride lipase structureClick to view 3D structureMonoglyceride lipaseQ99685HumansPredicted (SEA)7621.75
Click to view 3D structureLiver carboxylesteraseQ29550Sus scrofaPredicted (SEA)4826.26
Click to view 3D structure1-deoxy-D-xylulose-5-phosphate synthaseQ4QKG6Haemophilus influenzae (strain 86-028NP)Predicted (SEA)2843.21
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)7781.42
Click to view 3D structureIsopentenyl-diphosphate Delta-isomerase 1O35760Rattus norvegicusPredicted (SEA)27.4029
Click to view 3D structureFarnesyl pyrophosphate synthaseP05369Rattus norvegicusPredicted (SEA)27.4029
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)7780.8
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)7760.17
Click to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)7703.96
Click to view 3D structureAcylcarnitine hydrolaseQ91WG0Mus musculusPredicted (SEA)395.007
Receptor-type tyrosine-protein phosphatase O structureClick to view 3D structureReceptor-type tyrosine-protein phosphatase OQ16827HumansPredicted (SEA)1953.08
Interstitial collagenase structureClick to view 3D structureInterstitial collagenaseP03956HumansPredicted (SEA)7766.24
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available