But-2-en-1-ol (CED0020032)

Record Information
Version1.0
Creation Date2016-05-22 07:13:09 UTC
Update Date2026-04-03 09:04:18 UTC
Accession NumberCHEM020554
Identification
Common NameBut-2-en-1-ol
ClassSmall Molecule
Description
But-2-en-1-ol is an organic compound with the chemical formula C4H8O and an average molecular weight of 72.11 g/mol. But-2-en-1-ol belongs to the alcohols and polyols, a subclass of organooxygen compounds within the organic compounds. The compound serves as an industrial nutrient and flavouring. It is identified in ten recorded sources across several categories. Within household cleaning and consumer products, it is found in soap dispensers, bleaching agents, cigar cigarettes, and tobacco smoke filters. In the context of food, food processing, and cookware, it is associated with food contact materials, the preparation of wine or sparkling wine, and fermentation processes for beer. Additionally, it is present in electrical and electronic equipment, specifically in antennas, fixed capacitors and their manufacture, and electrically stimulated smoking devices. Exposure to this compound occurs through touch, oral, and inhalation routes.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
2-Butene-1-olChEBI
2-ButenolChEBI
2-Butenyl alcoholChEBI
3-Methylallyl alcoholChEBI
Crotonyl alcoholChEBI
PropenylcarbinolChEBI
Chemical FormulaC4H8O
Average Molecular Mass72.107 g/mol
Monoisotopic Mass72.058 g/mol
CAS Registry Number6117-91-5
IUPAC Namebut-2-en-1-ol
Traditional Name2-buten-1-ol
SMILESCC=CCO
InChI IdentifierInChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3
InChI KeyWCASXYBKJHWFMY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentPrimary alcohols
Alternative Parents
Substituents
  • Hydrocarbon derivative
  • Primary alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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 Solubility213 g/LALOGPS
logP0.77ALOGPS
logP0.6ChemAxon
logS0.47ALOGPS
pKa (Strongest Acidic)16.22ChemAxon
pKa (Strongest Basic)-2.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity23.1 m³·mol⁻¹ChemAxon
Polarizability8.51 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ab9-9000000000-554e2a09792c4c504b2eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9000000000-9acbbbaebcc71ea5bd79Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9000000000-147ef79b77a10f1c72a9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-9000000000-e778f859e8e149fc8fdcNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-9000000000-7b94e16bacd2096796c8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0f6x-9000000000-0585db4d45aead23db44Not 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
2210.0Log mg/kg[1200:3900]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
233BrushesPersonal care & cosmeticsNot Available
494Food contact materialsFood, food processing & cookwareNot Available
506AntennasElectrical & 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
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
564Soap DispensersHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
578Making CigarsIndustrial manufacturing & chemical processingNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
596AcaricidesAgriculture & land managementNot Available
602MolluscicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
605Pest RepellantsAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
607Rodenticides(1)Agriculture & land managementNot Available
608RodenticidesAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
612Body Washing Or Cleaning ImplementsPersonal care & cosmeticsNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
625Racing SportsRecreation & sports surfacesNot Available
630ToysRecreation & sports surfacesNot Available
634BucklesTextiles, leather & furnishingsNot Available
641Foam DyeingTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, 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
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)2978.59
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)2469.07
Transient receptor potential cation channel subfamily V member 2 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)129.541
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)3944.62
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)1821.2
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)5484.09
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)5350.5
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)4583.84
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)4931.75
Click to view 3D structureEsteraseA3QR02Chilo suppressalisPredicted (SEA)17.4382
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)4231.03
Click to view 3D structureCannabinoid receptor 2P47936Mus musculusPredicted (SEA)2042.61
Fatty-acid amide hydrolase 1 structureClick to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)5261.44
Click to view 3D structureSqualene epoxidaseA7L861Sus scrofaPredicted (SEA)4.04816
Click to view 3D structureOxoeicosanoid receptor 1Q8TDS5HumansPredicted (SEA)74.7353
Fatty acid-binding protein, adipocyte structureClick to view 3D structureFatty acid-binding protein, adipocyteP15090HumansPredicted (SEA)2156.35
Click to view 3D structureCannabinoid receptor 2Q9QZN9Rattus norvegicusPredicted (SEA)1458.43
Free fatty acid receptor 4 structureClick to view 3D structureFree fatty acid receptor 4Q5NUL3HumansPredicted (SEA)6228.4
Click to view 3D structureProstaglandin G/H synthase 2P79208Ovis ariesPredicted (SEA)4554.33
Free fatty acid receptor 1 structureClick to view 3D structureFree fatty acid receptor 1O14842HumansPredicted (SEA)6028.18
Click to view 3D structureCytochrome P450 2C23P24470Rattus norvegicusPredicted (SEA)91.395
Click to view 3D structureCannabinoid receptor 1P47746Mus musculusPredicted (SEA)4911.74
Click to view 3D structureProbable alpha-glucosidase Os06g0675700Q653V7Oryza sativa Japonica GroupPredicted (SEA)19.9294
Gasdermin-D structureClick to view 3D structureGasdermin-DP57764HumansPredicted (SEA)6.30579
Gasdermin-D structureClick to view 3D structureGasdermin-DQ9D8T2Mus musculusPredicted (SEA)6.30579
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkCrotyl alcohol
Chemspider IDNot Available
ChEBI ID62891
PubChem Compound ID20024
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References