N-Hexadecane (CED0005525)

Record Information
Version1.0
Creation Date2016-05-19 04:00:59 UTC
Update Date2026-04-17 17:40:37 UTC
Accession NumberCHEM012733
Identification
Common NameN-Hexadecane
ClassSmall Molecule
Description
N-Hexadecane belongs to the alkanes, a subclass of saturated hydrocarbons within the organic compounds. This compound has the formula C16H34 and an average molecular weight of 226.44 g/mol. In industrial contexts, it is utilized as a fragrance, a solvent, and as a flavouring and nutrient (PMC10594515). Environmentally, it is classified as a xenobiotic (PMC10594515). The compound is found in or released from 45 recorded sources across multiple sectors. In the electrical and electronic equipment sector, sources include antennas, auxiliary devices, coils, communication cables or conductors, and conductors or conductive bodies characterised by the conductive materials, among 16 others. Within household cleaning and consumer products, it is associated with bleaching agents, cigar cigarettes, non electric simulated smoking devices, other smoking requisites, and perfumes within detergents and soaps, among 4 more. In the food, food processing and cookware sector, it is linked to food contact materials, food preservation, fermentation processes for beer, preparation of malt, and preparation of wine or sparkling wine, among 3 more. Additional sources include building and construction materials such as ceilings, floors, stairs and ramps, and tents or canopies; drinking water and water supply; and indoor air via air, dust and atmospheric transport. Recorded exposure routes for N-Hexadecane include inhalation, oral, and touch.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
CetanChEBI
CetaneChEBI
CH3-[CH2]14-CH3ChEBI
HexadekanChEBI
N-CetaneChEBI
N-HexadecaneChEBI
ZetanChEBI
1,2-EpoxyhexadecaneHMDB
CNSHMDB
Chemical FormulaC16H34
Average Molecular Mass226.441 g/mol
Monoisotopic Mass226.266 g/mol
CAS Registry Number544-76-3
IUPAC Namehexadecane
Traditional Namecetane
SMILESCCCCCCCCCCCCCCCC
InChI IdentifierInChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChI KeyDCAYPVUWAIABOU-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 Solubility2.3e-05 g/LALOGPS
logP8.63ALOGPS
logP7.58ChemAxon
logS-7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity75.42 m³·mol⁻¹ChemAxon
Polarizability33.34 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 Spectrumsplash10-000i-9300000000-7c0a904fd73b77e2d85bNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-052f-9000000000-8393983fcf59dd400873Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-052f-9000000000-2ba63d5e4e2ba2027b77Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0a4i-9000000000-b0449813985ea9c60d4fNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-004i-1190000000-d1910f019008f4335ef4Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-000i-9300000000-7c0a904fd73b77e2d85bNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-000j-9400000000-07019529b77dddb3eb59Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-06tf-8900000000-598cc0f357d4b2a07c66Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0090000000-1ff70e84008305660f6bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-6690000000-e55d43749a2a92dbc743Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052f-9200000000-807d13cd8b095671a0feNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0090000000-70a6619ab87189ca8387Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0090000000-36e8d1674a475c252a93Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-056r-6940000000-52cbf625160bfe765673Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-5290000000-95b5049afb89fee7340eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9200000000-fbdc60b6431601349537Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052f-9000000000-ba3664fd28e21704547fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0090000000-c9cdf1e49f75010ec1b9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0090000000-c9cdf1e49f75010ec1b9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-2690000000-2416b2132fb1a6385969Not AvailableView Spectrum
MSMS Spectrumsplash10-0a4l-9000000000-ae8fda7f3222bbeedb07Not 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
5423.0Log mg/kg[3000:9600]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
506AntennasElectrical & Electronic EquipmentNot Available
507Auxiliary DevicesElectrical & Electronic EquipmentNot Available
508CoilsElectrical & Electronic EquipmentNot Available
510Communication Cables Or ConductorsElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
514Discharge LampsElectrical & 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
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
533Sparking PlugsElectrical & Electronic EquipmentNot Available
536Superconductive Or Hyperconductive Conductors Cables Or Transmission LinesElectrical & 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
547Preparation Of MaltFood, food processing & cookwareNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
550Preparation Of WortFood, food processing & cookwareNot Available
551Processing FishFood, 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
577Watch ChainsHousehold itemsNot 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
584BuoysMarine, shipping & aquacultureNot Available
589Life BuoysMarine, shipping & aquacultureNot Available
592Marine Propulsion Or SteeringMarine, shipping & aquacultureNot Available
593Nautical InstrumentsMarine, shipping & aquacultureNot Available
594Ship HullsMarine, shipping & aquacultureNot Available
596AcaricidesAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
602MolluscicidesAgriculture & 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
622Game AccessoriesRecreation & sports surfacesNot Available
630ToysRecreation & sports surfacesNot Available
631Anthraquinone DyesTextiles, leather & furnishingsNot Available
632ApparelTextiles, leather & furnishingsNot Available
633Azo DyesTextiles, leather & furnishingsNot Available
635ButtonsTextiles, leather & furnishingsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
640Embroidering And TuftingTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
647Multicolour DyeingTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
653SewingTextiles, 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
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 IDHMDB0033792
FooDB IDFDB011952
Phenol Explorer IDNot Available
KNApSAcK IDC00035639
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDR16
Wikipedia LinkHexadecane
Chemspider ID10540
ChEBI ID45296
PubChem Compound ID11006
Kegg Compound IDC14499
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=17314143
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=19114507
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=205235
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=24657864
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=24765642
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=2480087
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=27439360
8. Peters RF, White AM: The relationship between cyclic adenosine 3', 5' - monophosphate and biochemical events in rat skin after the induction of epidermal hyperplasia using hexadecane. Br J Dermatol. 1978 Mar;98(3):301-14.
9. Callaghan AV, Tierney M, Phelps CD, Young LY: Anaerobic biodegradation of n-hexadecane by a nitrate-reducing consortium. Appl Environ Microbiol. 2009 Mar;75(5):1339-44. doi: 10.1128/AEM.02491-08. Epub 2008 Dec 29.
10. Huguet J, Cartana J, Arola L, Alemany M: Alterations of energy metabolism induced by hexadecane in mice. Arch Int Physiol Biochim. 1989 Oct;97(5):333-40.
11. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.