(E)-2-Penten-1-ol (CED0020541)

Record Information
Version1.0
Creation Date2016-05-25 18:51:54 UTC
Update Date2026-04-17 15:32:25 UTC
Accession NumberCHEM022772
Identification
Common Name(E)-2-Penten-1-ol
ClassSmall Molecule
Description
(E)-2-Penten-1-ol is an organic compound with the formula C5H10O and an average molecular weight of 86.13 g/mol. (E)-2-Penten-1-ol belongs to the alcohols and polyols, a subclass of organooxygen compounds within the organic compounds. This substance is found in or released from three recorded sources, all of which are categorized as household cleaning and consumer products. These specific sources include pipe accessories, other smoking requisites, and non electric simulated smoking devices.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2Z)-2-Penten-1-olChEBI
(2Z)-Penten-1-olChEBI
(Z)-2-PentenolChEBI
(Z)-Pent-2-en-1-olChEBI
2-(Z)-PentenolChEBI
cis-2-Penten-1-olChEBI
cis-2-PentenolChEBI
cis-Pent-2-en-1-olChEBI
cis-Pent-2-ene-1-olChEBI
(e)-2-PentenolHMDB
2-(e)-Penten-1-olHMDB
2-Penten-1-olHMDB
Pent-2(e)-enolHMDB
trans-2-PentenolHMDB
Chemical FormulaC5H10O
Average Molecular Mass86.132 g/mol
Monoisotopic Mass86.073 g/mol
CAS Registry Number1576-96-1
IUPAC Name(2Z)-pent-2-en-1-ol
Traditional Name(2Z)-pent-2-en-1-ol
SMILESCC\C=C/CO
InChI IdentifierInChI=1S/C5H10O/c1-2-3-4-5-6/h3-4,6H,2,5H2,1H3/b4-3-
InChI KeyBTSIZIIPFNVMHF-ARJAWSKDSA-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 Solubility54.8 g/LALOGPS
logP1.2ALOGPS
logP1.04ChemAxon
logS-0.2ALOGPS
pKa (Strongest Acidic)16.08ChemAxon
pKa (Strongest Basic)-2.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity27.7 m³·mol⁻¹ChemAxon
Polarizability10.32 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-05p6-9000000000-5b218a84529fbf7dacfaNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-009f-9200000000-160ff6a33ce26c5ea9f6Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014r-9000000000-88e1035be9943615bd74Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-9000000000-e1f572b289c4afa7f283Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kf-9000000000-da772ca175cc5e99fd58Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-9000000000-fbd987c498d4e8187ae6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-9000000000-71c8df2b33331cefeca5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kf-9000000000-3da067dc653af6802c49Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014l-9000000000-c3943f4e1b8d70017189Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-9263d08b895fefaaa031Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000f-9000000000-b7f94f42ecb6ec234644Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-9000000000-2091e44a102d8284a813Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000i-9000000000-a2aa68487a473e43ed65Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0pvi-9000000000-499ee9d64becce66f8f2Not AvailableView Spectrum
MSMS Spectrumsplash10-0a4l-9000000000-da18eb4df2db7b17d225Not 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
2097.0Log mg/kg[1200:3700]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
490Personal care & cosmeticsNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
562Pipe AccessoriesHousehold 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 structureSeed linoleate 9S-lipoxygenaseP24095Glycine maxPredicted (SEA)0.934191
Click to view 3D structureEsteraseA3QR02Chilo suppressalisPredicted (SEA)4.28171
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)764.246
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)1052.05
Click to view 3D structureOxoeicosanoid receptor 1Q8TDS5HumansPredicted (SEA)11.6774
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)1225.58
Click to view 3D structureProbable alpha-glucosidase Os06g0675700Q653V7Oryza sativa Japonica GroupPredicted (SEA)3.03612
Click to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)152.662
Click to view 3D structureProstaglandin G/H synthase 2P79208Ovis ariesPredicted (SEA)1231.19
Retinoic acid receptor RXR-alpha structureClick to view 3D structureRetinoic acid receptor RXR-alphaP19793HumansPredicted (SEA)1937.43
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)2253.35
Click to view 3D structureAlpha-galactosidaseQ5DUH8Coffea arabicaPredicted (SEA)4.98235
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)6020.39
Free fatty acid receptor 4 structureClick to view 3D structureFree fatty acid receptor 4Q5NUL3HumansPredicted (SEA)4186.73
Click to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)4100.16
Click to view 3D structureSodium- and chloride-dependent creatine transporter 1P28570Rattus norvegicusPredicted (SEA)22.4206
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)6231.91
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)5397.6
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)5760.53
Click to view 3D structureCannabinoid receptor 2P47936Mus musculusPredicted (SEA)2424.22
Click to view 3D structureLysosomal alpha-glucosidaseQ6P7A9Rattus norvegicusPredicted (SEA)30.5169
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)4884.42
Click to view 3D structureSucrase-isomaltase, intestinalP23739Rattus norvegicusPredicted (SEA)47.488
Free fatty acid receptor 1 structureClick to view 3D structureFree fatty acid receptor 1O14842HumansPredicted (SEA)4150.38
Click to view 3D structureNeutral alpha-glucosidase CQ8TET4HumansPredicted (SEA)5.3716
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0031604
FooDB IDFDB008237
Phenol Explorer IDNot Available
KNApSAcK IDC00055766
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4517028
ChEBI ID145352
PubChem Compound ID5364919
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11312870
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=17002434
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=17314143
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=20141884
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=20158238
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=20714602
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=22420269
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=23166622
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=25052201
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=25842336
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=26140953
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=27153095
13. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.