(2E,4E)-Hexa-2,4-dien-1-ol (CED0042880)

Record Information
Version1.0
Creation Date2016-05-22 06:18:49 UTC
Update Date2026-03-31 22:02:53 UTC
Accession NumberCHEM019585
Identification
Common Name(2E,4E)-Hexa-2,4-dien-1-ol
ClassSmall Molecule
Description
(2E,4E)-Hexa-2,dien-1-ol is an organic compound with the chemical formula C6H10O and an average molecular weight of 98.14 g/mol. (2E,4E)-Hexa-2,4-dien-1-ol belongs to the fatty alcohols, a subclass of fatty acyls within the organic compounds. This compound is identified in or released from seven recorded sources across two primary categories. Within the category of food, food processing, and cookware, it is associated with the processing of meats, the preparation of wort, the preparation of wine or sparkling wine, the preparation of malt, and agglomerated sugar products. Additionally, it is found in electrical and electronic equipment, specifically in communication cables or conductors and antennas.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2E,4E)-2,4-HexadienolChEBI
(e,e)-2,4-Hexadien-1-olChEBI
(e,e)-Hexa-2,4-dien-1-olChEBI
Sorbic alcoholChEBI
Sorbyl alcoholChEBI
trans,trans-2,4-Hexadien-1-olChEBI
trans-2,4-HexadienolChEBI
2,4-Hexadien-1-olMeSH
Sorbyl alcohol, (e,e)-isomerMeSH
Chemical FormulaC6H10O
Average Molecular Mass98.145 g/mol
Monoisotopic Mass98.073 g/mol
CAS Registry Number17102-64-6
IUPAC Name(2E,4E)-hexa-2,4-dien-1-ol
Traditional Name2,4-hexadien-1-ol
SMILES[H]\C(C)=C(\[H])/C(/[H])=C(\[H])CO
InChI IdentifierInChI=1S/C6H10O/c1-2-3-4-5-6-7/h2-5,7H,6H2,1H3/b3-2+,5-4+
InChI KeyMEIRRNXMZYDVDW-MQQKCMAXSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • 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 Solubility24.1 g/LALOGPS
logP1.69ALOGPS
logP1.13ChemAxon
logS-0.61ALOGPS
pKa (Strongest Acidic)16.21ChemAxon
pKa (Strongest Basic)-2.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity33.42 m³·mol⁻¹ChemAxon
Polarizability11.94 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 SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001j-9000000000-2dd159e3761d6256343cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-9000000000-280f7da67d1e8820daaaNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-100u-9000000000-bc6b4a8b51e67ff3c03dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-9000000000-769e431a1fbc01db697fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-9000000000-569c5d2dbbca1e70687cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ftf-9000000000-6adebdfb693dcc32c4f1Not AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, H2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, H2O, 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
2492.0Log mg/kg[1400:4400]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
490Personal care & cosmeticsNot Available
506AntennasElectrical & Electronic EquipmentNot Available
510Communication Cables Or ConductorsElectrical & Electronic EquipmentNot Available
541Agglomerated Sugar ProductsFood, food processing & cookwareNot Available
547Preparation Of MaltFood, food processing & cookwareNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
550Preparation Of WortFood, food processing & cookwareNot Available
552Processing MeatsFood, food processing & cookwareNot Available
578Making CigarsIndustrial manufacturing & chemical processingNot Available
601Lawn MowersAgriculture & land managementNot Available
663Sanitary EquipmentWastewater, sanitation & biosolidsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)5990.58
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)5766.68
Click to view 3D structureSerine/threonine-protein phosphatase 4 catalytic subunitP60510HumansPredicted (SEA)1.79053
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)5751.66
Click to view 3D structureCannabinoid receptor 1P47746Mus musculusPredicted (SEA)4161.43
Click to view 3D structureCannabinoid receptor 2P47936Mus musculusPredicted (SEA)4513.15
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)7338.61
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)6259.08
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)7074.24
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)6918.46
Click to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)697.451
Transient receptor potential cation channel subfamily A member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily A member 1O75762HumansPredicted (SEA)7112.69
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)7323.74
Click to view 3D structureMu-type opioid receptorP42866Mus musculusPredicted (SEA)6712.16
Click to view 3D structureCannabinoid receptor 2Q9QZN9Rattus norvegicusPredicted (SEA)5409.74
Click to view 3D structureProbable alpha-glucosidase Os06g0675700Q653V7Oryza sativa Japonica GroupPredicted (SEA)34.9543
Click to view 3D structureEsteraseA3QR02Chilo suppressalisPredicted (SEA)97.3894
Click to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)7456.24
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)7607.74
Click to view 3D structureSodium- and chloride-dependent creatine transporter 1P28570Rattus norvegicusPredicted (SEA)81.9752
Click to view 3D structureProstaglandin G/H synthase 2P79208Ovis ariesPredicted (SEA)7045.51
Click to view 3D structureSeed linoleate 9S-lipoxygenaseP24095Glycine maxPredicted (SEA)22.8098
Fatty acid-binding protein, adipocyte structureClick to view 3D structureFatty acid-binding protein, adipocyteP15090HumansPredicted (SEA)6654.24
Click to view 3D structureSqualene epoxidaseA7L861Sus scrofaPredicted (SEA)25.3788
Click to view 3D structureOxoeicosanoid receptor 1Q8TDS5HumansPredicted (SEA)649.263
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 LinkNot Available
Chemspider IDNot Available
ChEBI ID142625
PubChem Compound ID641256
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=19563777