TRIDECANAL (CED0012611)

Record Information
Version1.0
Creation Date2016-05-19 02:29:30 UTC
Update Date2026-04-16 21:05:33 UTC
Accession NumberCHEM007722
Identification
Common NameTRIDECANAL
ClassSmall Molecule
Description
TRIDECANAL belongs to the fatty aldehydes, a subclass of fatty acyls within the organic compounds. This lipid-like molecule has the chemical formula C13H26O and an average molecular weight of 198.34 g/mol. Industrially, the compound is utilized as a fragrance, as well as a flavouring and nutrient. The substance is identified in 12 recorded sources. Within the category of electrical and electronic equipment, it is found in antennas, auxiliary devices, discharge lamps, electric switches, and emergency protective devices, among one other source. In the context of household cleaning and consumer products, it is present in bleaching agents, cigar cigarettes, and tobacco smoke filters. It is also associated with food, food processing and cookware, specifically in food contact materials and the preparation of wort. Additionally, it is found in indoor air, dust, and atmospheric transport. Regarding plastics, TRIDECANAL is present in polystyrene and is released in polyethylene terephthalate. Recorded exposure routes for this compound include oral, inhalation, and touch.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-TridecanalHMDB
N-TridecanalHMDB
N-TridecylaldehydeHMDB
TridecanaldehydeHMDB
Tridecane aldehydeHMDB
Tridecyl aldehydeHMDB
Chemical FormulaC13H26O
Average Molecular Mass198.345 g/mol
Monoisotopic Mass198.198 g/mol
CAS Registry Number10486-19-8
IUPAC Nametridecanal
Traditional Nametridecanal
SMILESCCCCCCCCCCCCC=O
InChI IdentifierInChI=1S/C13H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h13H,2-12H2,1H3
InChI KeyBGEHHAVMRVXCGR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty aldehydes. These are long chain aldehydes with a chain of at least 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty aldehydes
Direct ParentFatty aldehydes
Alternative Parents
Substituents
  • Fatty aldehyde
  • Alpha-hydrogen aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • 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 Solubility0.00038 g/LALOGPS
logP5.88ALOGPS
logP4.76ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)17.79ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity62.36 m³·mol⁻¹ChemAxon
Polarizability27.02 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrumsplash10-0apj-9100000000-b61d4f5b308532d094c4Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-05mo-9000000000-62219af33beb40e81666Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-052f-9000000000-588dc92dd3c8395a37bdNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0apj-9100000000-b61d4f5b308532d094c4Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-05mo-9000000000-62219af33beb40e81666Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-052f-9000000000-588dc92dd3c8395a37bdNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-004j-9700000000-116fadb0cc67c6d833abNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-1900000000-95149cabfad446c121d0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000t-6900000000-eff362d98210c99b9554Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052f-9100000000-e69e0ffb225802254451Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-0900000000-5195d86122dbce628719Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-1900000000-8f953a30f8b927c731d5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9200000000-2e96d0e2e75ae108be85Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0awa-9100000000-8188fb6792295566d2faNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0avl-9000000000-da0dd92d5369a39b13f6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052f-9000000000-a872981e9f2fc2623695Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-0900000000-304a4694823f53c2bb76Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-0900000000-73363b936e126cbc7387Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05tf-9300000000-fa0f11f55520da14af7aNot AvailableView Spectrum
MSMS Spectrumsplash10-052f-9000000000-417a2a3975d3bc892845Not 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
5609.0Log mg/kg[3200:10000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
19Indoor airAir, dust & atmospheric transportNot Available
490Personal care & cosmeticsNot Available
494Food contact materialsFood, food processing & cookwareNot Available
506AntennasElectrical & Electronic EquipmentNot Available
507Auxiliary DevicesElectrical & Electronic EquipmentNot Available
514Discharge LampsElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
520Emergency Protective DevicesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
550Preparation Of WortFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
603NematocidesAgriculture & land managementNot Available
604Pest AttractantsAgriculture & land managementNot Available
605Pest RepellantsAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
639Degreasing LeatherTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
All-trans-retinol dehydrogenase [NAD(+)] ADH7 structureClick to view 3D structureAll-trans-retinol dehydrogenase [NAD(+)] ADH7P40394HumansPredicted (SEA)0.155698
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)21.3307
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)18.3724
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)12.4559
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)14.6357
Click to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)6.92858
Click to view 3D structurePhospholipase BQ9P8P2Cryptococcus neoformansPredicted (SEA)0.233548
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)23.8997
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)32.0739
Click to view 3D structureCannabinoid receptor 1P47746Mus musculusPredicted (SEA)14.0907
Fatty acid-binding protein, adipocyte structureClick to view 3D structureFatty acid-binding protein, adipocyteP15090HumansPredicted (SEA)4.9045
Click to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)36.122
Click to view 3D structureFatty-acid amide hydrolase 1O08914Mus musculusPredicted (SEA)23.0434
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)71.777
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)6.07224
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)44.1405
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)69.9865
Alcohol dehydrogenase 1A structureClick to view 3D structureAlcohol dehydrogenase 1AP07327HumansPredicted (SEA)0.155698
Click to view 3D structureLysophosphatidic acid receptor 3Q9UBY5HumansPredicted (SEA)8.17417
Click to view 3D structureCAI-1 autoinducer sensor kinase/phosphatase CqsSQ9KM66Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)Predicted (SEA)3.19182
Click to view 3D structureLysophosphatidic acid receptor 4Q8BLG2Mus musculusPredicted (SEA)5.99439
Geranylgeranyl pyrophosphate synthase structureClick to view 3D structureGeranylgeranyl pyrophosphate synthaseO95749HumansPredicted (SEA)3.34752
Click to view 3D structureFarnesyl pyrophosphate synthaseQ0GKD7Leishmania donovaniPredicted (SEA)3.11397
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)5.76084
Monoglyceride lipase structureClick to view 3D structureMonoglyceride lipaseQ99685HumansPredicted (SEA)34.098
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0030928
FooDB IDFDB002897
Phenol Explorer IDNot Available
KNApSAcK IDC00048560
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID23643
ChEBI IDNot Available
PubChem Compound ID25311
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9.
2. 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.
3. 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.
4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621.
5. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.
6. The lipid handbook with CD-ROM