N-Eicosane (CED0010622)

Record Information
Version1.0
Creation Date2016-05-25 22:32:58 UTC
Update Date2026-04-16 22:15:41 UTC
Accession NumberCHEM025688
Identification
Common NameN-Eicosane
ClassSmall Molecule
Description
N-Eicosane belongs to the alkanes, a subclass of saturated hydrocarbons within the organic compounds. This compound has the chemical formula C20H42 and an average molecular weight of 282.55 g/mol. In industrial applications, it serves as a solvent, deodorizer, and fragrance, and is utilized as a softener and conditioner. The compound is found in or released from 36 recorded sources across various sectors. Within electrical and electronic equipment, it is associated with antennas, amplifiers, communication cables or conductors, electric hearing aids, and conductors or conductive bodies characterised by the conductive materials. Its presence in household cleaning and consumer products includes bleaching agents, perfumes within detergents and soaps, cigar cigarettes, non electric simulated smoking devices, and other smoking requisites. In the realm of food, food processing, and cookware, N-Eicosane is linked to food preservation, food contact materials, the processing of meats, and fermentation processes for beer and the preparation of wine or sparkling wine. Additionally, it is found in building and construction materials such as floors, ceilings, stairs, ramps, tents, or canopies. Environmental and utility sources include indoor air and drinking water. Recorded exposure routes for this substance include oral, inhalation, and touch.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
CH3-[CH2]18-CH3ChEBI
N-EicosaneChEBI
OctyldodecaneChEBI
IcosaneHMDB
EicosaneChEBI
Chemical FormulaC20H42
Average Molecular Mass282.548 g/mol
Monoisotopic Mass282.329 g/mol
CAS Registry Number112-95-8
IUPAC Nameicosane
Traditional Nameeicosane
SMILESCCCCCCCCCCCCCCCCCCCC
InChI IdentifierInChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3
InChI KeyCBFCDTFDPHXCNY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentAlkanes
Alternative ParentsNot Available
Substituents
  • Acyclic alkane
  • Alkane
  • 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 Solubility6.9e-06 g/LALOGPS
logP9.78ALOGPS
logP9.36ChemAxon
logS-7.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity93.82 m³·mol⁻¹ChemAxon
Polarizability41.94 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 Spectrumsplash10-00dr-9200000000-8803c91354a1f4960a85Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0a4l-9000000000-e134070d5bd2cd5dee70Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0a4l-9000000000-1fd25ca00429cf4bd43dNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-001i-0190000000-81b5d2ec93cf739de33dNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-00dr-9200000000-8803c91354a1f4960a85Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-01oy-7930000000-a5a9b082673eeafa59fdNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0090000000-ef9266b4b096cf893a46Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-4590000000-6f101d621da0fe5e7357Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052f-9330000000-f24eba03ec54f2f1d504Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0090000000-f01176d740a265b10e81Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0090000000-b6e5280c48745c65e549Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00lr-5980000000-7fff407e6bd02c2d99deNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-2090000000-1b47e5bd0719b7ceb2e1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ac0-9040000000-54ad57abc7ff88430601Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4l-9000000000-1ea9f51470b4a38df944Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0090000000-d080e436874ff278c4b8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-0090000000-d080e436874ff278c4b8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001i-1290000000-07da13bfd390e992a466Not AvailableView Spectrum
MSMS Spectrumsplash10-0abc-9100000000-b92ea993ede560d3e264Not 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
6388.0Log mg/kg[3600:11000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
19Indoor airAir, dust & atmospheric transportNot Available
115Drinking waterDrinking water & water supplyNot Available
233BrushesPersonal care & cosmeticsNot Available
490Personal care & cosmeticsNot Available
494Food contact materialsFood, food processing & cookwareNot Available
495CeilingsBuilding & ConstructionNot Available
497FloorsBuilding & ConstructionNot Available
500Stairs And RampsBuilding & ConstructionNot Available
503Tents Or CanopiesBuilding & ConstructionNot Available
505AmplifiersElectrical & Electronic EquipmentNot Available
506AntennasElectrical & Electronic EquipmentNot Available
510Communication Cables Or ConductorsElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
516Electric Hearing AidsElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
520Emergency Protective DevicesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
527MagnetsElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
538Thin Magnetic FilmsElectrical & Electronic EquipmentNot Available
539Video GamesElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
545Food PreservationFood, food processing & cookwareNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
552Processing MeatsFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
562Pipe AccessoriesHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
566Tobacco PipesHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
578Making CigarsIndustrial manufacturing & chemical processingNot Available
579Manufacture Of Iron Or SteelIndustrial manufacturing & chemical processingNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
583Anchoring EquipmentMarine, shipping & aquacultureNot Available
589Life BuoysMarine, shipping & aquacultureNot Available
597ChemosterilantsAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
604Pest AttractantsAgriculture & land managementNot Available
605Pest RepellantsAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
612Body Washing Or Cleaning ImplementsPersonal care & cosmeticsNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
616Face Mask CosmeticsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
622Game AccessoriesRecreation & sports surfacesNot Available
624Merry Go RoundsRecreation & sports surfacesNot Available
630ToysRecreation & sports surfacesNot Available
631Anthraquinone DyesTextiles, leather & furnishingsNot Available
632ApparelTextiles, leather & furnishingsNot Available
633Azo DyesTextiles, leather & furnishingsNot Available
634BucklesTextiles, leather & furnishingsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
639Degreasing LeatherTextiles, leather & furnishingsNot Available
640Embroidering And TuftingTextiles, leather & furnishingsNot Available
641Foam DyeingTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
647Multicolour DyeingTextiles, leather & furnishingsNot Available
648Nitro DyesTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
655Slide FastenersTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, leather & furnishingsNot Available
661UmbrellasTextiles, leather & furnishingsNot Available
662Yarns Or ThreadsTextiles, leather & furnishingsNot 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
Click to view 3D structurePhospholipase BQ9P8P2Cryptococcus neoformansPredicted (SEA)0.155698
All-trans-retinol dehydrogenase [NAD(+)] ADH7 structureClick to view 3D structureAll-trans-retinol dehydrogenase [NAD(+)] ADH7P40394HumansPredicted (SEA)0.311397
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)15.9591
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)12.1445
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)15.1806
Click to view 3D structureSodium- and chloride-dependent creatine transporter 1P28570Rattus norvegicusPredicted (SEA)0.155698
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)2.95827
Click to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)7.39568
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)26.313
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)23.2769
Click to view 3D structureCAI-1 autoinducer sensor kinase/phosphatase CqsSQ9KM66Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)Predicted (SEA)1.40129
Click to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 3Q64518Mus musculusPredicted (SEA)4.7488
Geranylgeranyl pyrophosphate synthase structureClick to view 3D structureGeranylgeranyl pyrophosphate synthaseO95749HumansPredicted (SEA)2.10193
Click to view 3D structureFarnesyl pyrophosphate synthaseQ0GKD7Leishmania donovaniPredicted (SEA)1.55698
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)47.0988
Click to view 3D structureHistone deacetylase 11Q96DB2HumansPredicted (SEA)46.6317
Farnesyl pyrophosphate synthase structureClick to view 3D structureFarnesyl pyrophosphate synthaseP14324HumansPredicted (SEA)2.80257
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)2.56902
Click to view 3D structureFatty-acid amide hydrolase 1O08914Mus musculusPredicted (SEA)17.1268
Click to view 3D structureJuvenile hormone esteraseQ9GPG0Manduca sextaPredicted (SEA)1.32344
Click to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)27.4029
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)11.1324
Click to view 3D structureLiver carboxylesteraseQ29550Sus scrofaPredicted (SEA)1.08989
Click to view 3D structureCG8425-PA [Drosophila melanogaster]A1ZA98Drosophila melanogasterPredicted (SEA)1.16774
Click to view 3D structureSolute carrier family 22 member 2Q9R0W2Rattus norvegicusPredicted (SEA)0.778492
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0059909
FooDB IDFDB004727
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDCPD-14231
METLIN IDNot Available
PDB IDLFA
Wikipedia LinkIcosane
Chemspider ID7929
ChEBI ID43619
PubChem Compound ID8222
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
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15. Avendano C, Lafitte T, Adjiman CS, Galindo A, Muller EA, Jackson G: SAFT-gamma force field for the simulation of molecular fluids: 2. Coarse-grained models of greenhouse gases, refrigerants, and long alkanes. J Phys Chem B. 2013 Mar 7;117(9):2717-33. doi: 10.1021/jp306442b. Epub 2013 Feb 27.
16. Brown KN, Geue RJ, Hambley TW, Hockless DC, Rae AD, Sargeson AM: Specificity in template syntheses of hexaaza-macrobicyclic cages: [Pt(Me5-tricosatrieneN6)]4+ and [Pt(Me5-tricosaneN6)]4+. Org Biomol Chem. 2003 May 7;1(9):1598-608.
17. Cai H, Li Z, Huang CW, Shahinian AH, Wang H, Park R, Conti PS: Evaluation of copper-64 labeled AmBaSar conjugated cyclic RGD peptide for improved microPET imaging of integrin alphavbeta3 expression. Bioconjug Chem. 2010 Aug 18;21(8):1417-24. doi: 10.1021/bc900537f.
18. Sen Gupta N, Wragg DS, Tilset M, Omtvedt JP: 4,7,13,18-Tetra-oxa-1,10-diazo-nia-bicyclo-[8.5.5]icosane hexa-fluorido-silicate. Acta Crystallogr Sect E Struct Rep Online. 2011 Aug 1;67(Pt 8):o1958-9. doi: 10.1107/S1600536811026006. Epub 2011 Jul 9.
19. Baatour O, Tarchoune I, Mahmoudi H, Nassri N, Abidi W, Kaddour R, Hamdaoui G, Nasri-Ayachi MB, Lachaal M, Marzouk B: Culture conditions and salt effects on essential oil composition of sweet marjoram (Origanum majorana) from Tunisia. Acta Pharm. 2012 Jun;62(2):251-61. doi: 10.2478/v10007-012-0019-9.
20. Rockey WM, Huang L, Kloepping KC, Baumhover NJ, Giangrande PH, Schultz MK: Synthesis and radiolabeling of chelator-RNA aptamer bioconjugates with copper-64 for targeted molecular imaging. Bioorg Med Chem. 2011 Jul 1;19(13):4080-90. doi: 10.1016/j.bmc.2011.05.010. Epub 2011 May 14.
21. Kostereli Z, Severin K: Fluorescence sensing of spermine with a frustrated amphiphile. Chem Commun (Camb). 2012 Jun 14;48(47):5841-3. doi: 10.1039/c2cc32228e. Epub 2012 May 9.
22. Kadali KK, Simons KL, Skuza PP, Moore RB, Ball AS: A complementary approach to identifying and assessing the remediation potential of hydrocarbonoclastic bacteria. J Microbiol Methods. 2012 Mar;88(3):348-55. doi: 10.1016/j.mimet.2011.12.006. Epub 2012 Jan 5.
23. Sen Gupta N, Wragg DS, Tilset M, Omtvedt JP: 4,7,13,18-Tetra-oxa-1,10-diazo-nia-bicyclo-[8.5.5]icosane bis-(hexa-fluorido-phosphate). Acta Crystallogr Sect E Struct Rep Online. 2011 Aug 1;67(Pt 8):o1929-30. doi: 10.1107/S1600536811025992. Epub 2011 Jul 6.