1-Docosene (CED0014916)

Record Information
Version1.0
Creation Date2016-05-19 03:22:35 UTC
Update Date2026-05-14 16:44:38 UTC
Accession NumberCHEM010447
Identification
Common Name1-Docosene
ClassSmall Molecule
Description
1-Docosene belongs to the fatty alcohols, a subclass of fatty acyls within the organic compounds. This compound has the formula C22H46O and an average molecular weight of 326.60 g/mol. It is identified as part of the lipids and lipid-like molecules superclass. The compound has been detected in nine recorded sources across various sectors. In the context of food, food processing, and cookware, it is found in fermentation processes for beer and food contact materials. Within building and construction, it is present in floors and ceilings, while in electrical and electronic equipment, it is associated with antennas and amplifiers. It has been recorded in drinking water and water supply, as well as in cigar cigarettes from the household cleaning and consumer products category. In healthcare, pharmaceuticals, and veterinary products, it is linked to chemotherapeutics. Recorded exposure routes for 1-Docosene include oral, topical, touch, and inhalation. Regarding its biological activity, two protein targets have been recorded: the intercalation of Envelope glycoprotein GP350 and Envelope glycoprotein GP340. In terms of plastics, the presence of 1-Docosene is confirmed in Polyethylene Terephthalate, though results remain inconclusive for Polypropylene and High-Density Polyethylene.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
1-DocosanolChEBI
AbrevaChEBI
Behenic alcoholChEBI
Behenyl alcoholChEBI
Docosyl alcoholChEBI
N-DocosanolChEBI
TadenanChEBI
IK.2MeSH, HMDB
DocosanolChEBI
1-DocosonolPhytoBank
Chemical FormulaC22H46O
Average Molecular Mass326.600 g/mol
Monoisotopic Mass326.355 g/mol
CAS Registry Number1599-67-3
IUPAC Namedocosan-1-ol
Traditional Namedocosanol
SMILESCCCCCCCCCCCCCCCCCCCCCCO
InChI IdentifierInChI=1S/C22H46O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23/h23H,2-22H2,1H3
InChI KeyNOPFSRXAKWQILS-UHFFFAOYSA-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 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 Solubility2.0e-05 g/LALOGPS
logP9.31ALOGPS
logP8.81ChemAxon
logS-7.2ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity104.95 m³·mol⁻¹ChemAxon
Polarizability47.27 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrumsplash10-001i-9404000000-07035644854a3aadee15Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0a4l-9000000000-809da2804db4c444826eNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-001i-9404000000-07035644854a3aadee15Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-002g-3980000000-1de3f264f616e9cd2e99Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-00di-9751000000-7ebe6c4d36a698fdfc80Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-0910000000-57263f402e03ec3b6118Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-0910000000-8019512337243ed50237Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-001i-0292000000-dcde24f71302487910abNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-03e9-0392000000-bc888101b8e5bdc1433cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a6r-0019000000-4459327ac9264207c42bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-4679000000-3b63e7998956cb76610dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052g-9780000000-e5c96bc23fb838664be8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0019000000-e487b70d17ce877c4987Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-1039000000-15751d0411e9ac8675f3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-002g-9683000000-535688ef71e2090b3c13Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-1009000000-317011308993108a1f81Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a6r-9114000000-c006045c17813cdbbbe5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4l-9000000000-ec1360604f4e31b632f7Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0009000000-571dd37484b1ca831cc2Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0009000000-27e909050baaa941d5ffNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-7198000000-27d4ee678a45f6399c8aNot AvailableView Spectrum
MSMS Spectrumsplash10-0a5c-9100000000-e4725e578cce9e0d56c9Not 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
7464.0Log mg/kg[4200:13000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
115Drinking waterDrinking water & water supplyNot Available
307ChemotherapeuticsHealthcare, pharmaceuticals & veterinary productsNot Available
490Personal care & cosmeticsNot Available
494Food contact materialsFood, food processing & cookwareNot Available
495CeilingsBuilding & ConstructionNot Available
497FloorsBuilding & ConstructionNot Available
505AmplifiersElectrical & Electronic EquipmentNot Available
506AntennasElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
578Making CigarsIndustrial manufacturing & chemical processingNot Available
597ChemosterilantsAgriculture & land managementNot Available
604Pest AttractantsAgriculture & land managementNot Available
643HeadwearTextiles, leather & furnishingsNot Available
Pathways
2 pathways
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureSodium- and chloride-dependent creatine transporter 1P28570Rattus norvegicusPredicted (SEA)0.0778492
Click to view 3D structurePhospholipase BQ9P8P2Cryptococcus neoformansPredicted (SEA)0.155698
Click to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)6.69503
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)23.4326
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)16.504
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)21.0971
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)4.43741
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)26.3909
Click to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)24.9118
All-trans-retinol dehydrogenase [NAD(+)] ADH7 structureClick to view 3D structureAll-trans-retinol dehydrogenase [NAD(+)] ADH7P40394HumansPredicted (SEA)1.01204
Click to view 3D structureCAI-1 autoinducer sensor kinase/phosphatase CqsSQ9KM66Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)Predicted (SEA)1.79053
Click to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 3Q64518Mus musculusPredicted (SEA)6.15009
Geranylgeranyl pyrophosphate synthase structureClick to view 3D structureGeranylgeranyl pyrophosphate synthaseO95749HumansPredicted (SEA)2.25763
Click to view 3D structureFarnesyl pyrophosphate synthaseQ0GKD7Leishmania donovaniPredicted (SEA)1.86838
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)46.5538
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)54.8837
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)61.7344
Farnesyl pyrophosphate synthase structureClick to view 3D structureFarnesyl pyrophosphate synthaseP14324HumansPredicted (SEA)3.11397
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)33.9423
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)3.42537
Click to view 3D structureJuvenile hormone esteraseQ9GPG0Manduca sextaPredicted (SEA)1.55698
Click to view 3D structureHistone deacetylase 11Q96DB2HumansPredicted (SEA)72.0884
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)13.8572
Click to view 3D structureSucrase-isomaltase, intestinalP23739Rattus norvegicusPredicted (SEA)3.73676
Click to view 3D structureLiver carboxylesteraseQ29550Sus scrofaPredicted (SEA)2.10193
Concentrations
Not Available
External Links
DrugBank IDDB00632
HMDB IDHMDB0014770
FooDB IDFDB007105
Phenol Explorer IDNot Available
KNApSAcK IDC00030805
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkDocosanol
Chemspider ID12100
ChEBI ID31000
PubChem Compound ID12620
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=12367721
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=12383719
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=12383720
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=17055542
5. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9.
6. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10.
7. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20.
8. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621.
9. The lipid handbook with CD-ROM