3-Butenenitrile (CED0014331)

Record Information
Version1.0
Creation Date2016-05-25 22:14:42 UTC
Update Date2026-08-22 17:25:00 UTC
Accession NumberCHEM025227
Identification
Common Name3-Butenenitrile
ClassSmall Molecule
Description
3-Butenenitrile is an organic nitrogen compound with the chemical formula C4H5N and an average molecular weight of 67.09 g/mol. 3-Butenenitrile belongs to the organic cyanides, a subclass of organonitrogen compounds within the organic compounds. This compound is found in or released from 14 recorded sources. These sources include drinking water and water supply systems. Within the category of household cleaning and consumer products, it is associated with soap dispensers, soap detergents, bleaching agents, and perfumes within detergents and soaps. In the context of food, food processing, and cookware, it is linked to food preservation and fermentation processes for beer. Additionally, it is released from electrical and electronic equipment, specifically electrodes, discharge lamps, fixed capacitors and their manufacture, antennas, and conductors or conductive bodies characterised by the conductive materials. The recorded exposure route for 3-Butenenitrile is oral.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
AllylnitrileMeSH
Allyl cyanideMeSH
1-Butene-4-nitrileHMDB
2-Butenol-1HMDB
3-Butenenitrile, 9ciHMDB
3-ButenonitrileHMDB
3-ButenylnitrileHMDB
3-cyano-1-PropeneHMDB
3-CyanopropeneHMDB
AllylkyanidHMDB
beta -ButenonitrileHMDB
beta-ButenonitrileHMDB
But-3-enenitrileHMDB
CH2=chch2cnHMDB
Propene-3-nitrileHMDB
Vinyl-acetonitrileHMDB
VinylacetonitrileHMDB
3-ButenenitrileMeSH
Chemical FormulaC4H5N
Average Molecular Mass67.089 g/mol
Monoisotopic Mass67.042 g/mol
CAS Registry Number109-75-1
IUPAC Namebut-3-enenitrile
Traditional Name3-butenenitrile
SMILESC=CCC#N
InChI IdentifierInChI=1S/C4H5N/c1-2-3-4-5/h2H,1,3H2
InChI KeySJNALLRHIVGIBI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassOrganic cyanides
Direct ParentNitriles
Alternative Parents
Substituents
  • Nitrile
  • Carbonitrile
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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 Properties
PropertyValueSource
Water Solubility24.3 g/LALOGPS
logP0.61ALOGPS
logP0.68ChemAxon
logS-0.44ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.79 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity20.9 m³·mol⁻¹ChemAxon
Polarizability7.27 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrumsplash10-00kf-9000000000-78553adc971891094d3fNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-000f-9000000000-574ce4c69ef2a03bee74Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-014i-9000000000-ff910f72e8aa25ddec58Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-00kf-9000000000-78553adc971891094d3fNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-000f-9000000000-574ce4c69ef2a03bee74Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-014i-9000000000-ff910f72e8aa25ddec58Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-00or-9000000000-c5dcef50509f36c72f73Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-9000000000-7967f28daca590d2acfaNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udi-9000000000-61e8cdf2e5e5372b1633Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0udl-9000000000-c90ed41dd0a7e01769dfNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-9000000000-cd7ab112ebad280fce5dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-9000000000-05a261382bd414ce0bc4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kr-9000000000-f9f7e158e4bcaa9b3499Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-6ade1f7ecf96b68dced3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-3d0d18d63bb83c514e3eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-d32688003e499127a939Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-9000000000-3f070060c5785123e18cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03xr-9000000000-7ce093dea880fe085241Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-9000000000-0ee60c9aeec3b9f35badNot AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, D2O, predicted)Not AvailableNot 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
159.0Log mg/kg[90:280]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
115Drinking waterDrinking water & water supplyNot Available
506AntennasElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
514Discharge LampsElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
545Food PreservationFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
564Soap DispensersHousehold cleaning & consumer productsNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
596AcaricidesAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
602MolluscicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
605Pest RepellantsAgriculture & land managementNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
612Body Washing Or Cleaning ImplementsPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
632ApparelTextiles, leather & furnishingsNot Available
633Azo DyesTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, 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 structureMitochondrial 2-oxodicarboxylate carrierQ9BQT8HumansPredicted (SEA)0.155698
Transient receptor potential cation channel subfamily A member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily A member 1O75762HumansPredicted (SEA)4375.59
Click to view 3D structureSeed linoleate 9S-lipoxygenaseP24095Glycine maxPredicted (SEA)6.61718
Click to view 3D structurePeroxisomal N(1)-acetyl-spermine/spermidine oxidaseQ8C0L6Mus musculusPredicted (SEA)4.9045
Dual specificity mitogen-activated protein kinase kinase 4 structureClick to view 3D structureDual specificity mitogen-activated protein kinase kinase 4P45985HumansPredicted (SEA)7510.97
Click to view 3D structureDual specificity mitogen-activated protein kinase kinase 3P46734HumansPredicted (SEA)7514.01
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)7702.71
Palmitoyltransferase ZDHHC20 structureClick to view 3D structurePalmitoyltransferase ZDHHC20Q5W0Z9HumansPredicted (SEA)150.794
Click to view 3D structureFatty acid synthaseP12276Gallus gallusPredicted (SEA)12.1445
Procathepsin L structureClick to view 3D structureProcathepsin LP07711HumansPredicted (SEA)7739.46
Cathepsin B structureClick to view 3D structureCathepsin BP07858HumansPredicted (SEA)7747.63
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)7780.41
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)7780.72
Click to view 3D structureUDP-glucuronosyltransferase 1A4P22310HumansPredicted (SEA)615.865
Click to view 3D structureProstaglandin G/H synthase 2P79208Ovis ariesPredicted (SEA)7449.55
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)7779.08
5-hydroxytryptamine receptor 1A structureClick to view 3D structure5-hydroxytryptamine receptor 1AP08908HumansPredicted (SEA)7779.08
Alpha-2B adrenergic receptor structureClick to view 3D structureAlpha-2B adrenergic receptorP18089HumansPredicted (SEA)7776.12
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)7779.86
Alpha-2C adrenergic receptor structureClick to view 3D structureAlpha-2C adrenergic receptorP18825HumansPredicted (SEA)7777.76
Click to view 3D structureTransient receptor potential cation channel subfamily A member 1Q6RI86Rattus norvegicusPredicted (SEA)7662.78
5-hydroxytryptamine receptor 6 structureClick to view 3D structure5-hydroxytryptamine receptor 6P50406HumansPredicted (SEA)7776.51
5-hydroxytryptamine receptor 7 structureClick to view 3D structure5-hydroxytryptamine receptor 7P34969HumansPredicted (SEA)7776.44
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)7758.84
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)7766.08
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0031323
FooDB IDFDB003384
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID13876176
ChEBI IDNot Available
PubChem Compound ID8009
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.