1-Buten-3-yne, 2-methyl- (CED0161341)

Record Information
Version1.0
Creation Date2026-04-04 14:02:15 UTC
Update Date2026-08-22 23:51:23 UTC
Accession NumberCHEM075187
Identification
Common Name1-Buten-3-yne, 2-methyl-
ClassSmall Molecule
Description
1-Buten-3-yne, 2-methyl- is an organic compound with the formula C5H6 and an average molecular weight of 66.10 g/mol. 1-Buten-3-yne, 2-methyl- belongs to the branched unsaturated hydrocarbons, a subclass of unsaturated hydrocarbons within the organic compounds. This substance has been identified in or released from two recorded sources: tobacco product cases, categorized under household cleaning and consumer products, and the processing of meats, categorized under food, food processing and cookware.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC5H6
Average Molecular Mass66.103 g/mol
Monoisotopic Mass66.047 g/mol
CAS Registry Number78-80-8
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC(=C)C#C
InChI IdentifierInChI=1S/C5H6/c1-4-5(2)3/h1H,2H2,3H3
InChI KeyBOFLDKIFLIFLJA-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
264.0Log mg/kg[150:470]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
552Processing MeatsFood, food processing & cookwareNot Available
567Tobacco Product CasesHousehold cleaning & consumer productsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structure3-ketoacyl-CoA synthase 20Q9FG87Arabidopsis thalianaPredicted (SEA)8.71911
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)7763.36
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)7762.97
Click to view 3D structure4-hydroxy-3-methylbut-2-enyl diphosphate reductaseO67625Aquifex aeolicus (strain VF5)Predicted (SEA)20.8636
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21397HumansPredicted (SEA)7759.31
Muscarinic acetylcholine receptor M5 structureClick to view 3D structureMuscarinic acetylcholine receptor M5P08912HumansPredicted (SEA)7773.17
Pyridoxine-5'-phosphate oxidase structureClick to view 3D structurePyridoxine-5'-phosphate oxidaseQ9NVS9HumansPredicted (SEA)1114.65
Click to view 3D structureCytochrome P450 4A4P10611Oryctolagus cuniculusPredicted (SEA)212.684
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)7757.99
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)7778.85
Click to view 3D structureAmine oxidase [flavin-containing] AP21396Rattus norvegicusPredicted (SEA)7674.45
Click to view 3D structureAmine oxidase [flavin-containing] BP19643Rattus norvegicusPredicted (SEA)7665.35
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)7781.26
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)7779.47
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)7773.4
Click to view 3D structureProgesterone receptorQ690N0Bos taurusPredicted (SEA)7108.02
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)7781.11
Click to view 3D structure3-oxoacyl-[acyl-carrier-protein] synthase 2P9WQD7Mycobacterium tuberculosisPredicted (SEA)328.134
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)7782.82
Click to view 3D structureSodium- and chloride-dependent creatine transporter 1P28570Rattus norvegicusPredicted (SEA)142.231
Gamma-aminobutyric acid receptor subunit beta-2 structureClick to view 3D structureGamma-aminobutyric acid receptor subunit beta-2P47870HumansPredicted (SEA)1486.06
Click to view 3D structureShort transient receptor potential channel 4Q9QUQ5Mus musculusPredicted (SEA)7769.27
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)7781.89
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)7783.52
Click to view 3D structureAndrogen receptorP15207Rattus norvegicusPredicted (SEA)7638.88
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available