3,6,9,12,15-Pentaoxaheptacosan-1-ol (CED0190566)

Record Information
Version1.0
Creation Date2016-05-19 03:43:12 UTC
Update Date2026-08-21 23:24:55 UTC
Accession NumberCHEM011691
Identification
Common Name3,6,9,12,15-Pentaoxaheptacosan-1-ol
ClassSmall Molecule
Description
3,6,9,12,15-Pentaoxaheptacosan-1-ol is an organic oxygen compound with the formula C22H46O6 and an average molecular weight of 406.60 g/mol. 3,6,9,12,15-Pentaoxaheptacosan-1-ol belongs to the ethers, a subclass of organooxygen compounds within the organic compounds. In industrial applications, the compound is utilized as a surfactant (surface active agent) and an emulsifier. The substance has been identified in eight recorded sources. Within household cleaning and consumer products, it is found in soap dispensers, soap detergents, bleaching agents, and pipe accessories. It is also associated with building and construction materials, specifically ceilings, as well as electrical and electronic equipment, including thin magnetic films and fixed capacitors and their manufacture. Additionally, the compound is present in indoor air, dust, and atmospheric transport. The recorded route of exposure for this compound is inhalation.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
C12E5ChEBI
PEG-5 lauryl etherChEBI
Pentaethylene glycol lauryl etherChEBI
Pentaethylene glycol monododecyl etherChEBI
Pentaoxyethylene monododecyl etherChEBI
Polyethylene glycol (5) lauryl etherChEBI
Polyoxyethylene (5) lauryl etherChEBI
Pentaethylene glycol mono-N-dodecyl etherMeSH
Dodecylpentaethylene glycol monoetherMeSH
Chemical FormulaC22H46O6
Average Molecular Mass406.604 g/mol
Monoisotopic Mass406.329 g/mol
CAS Registry Number3055-95-6
IUPAC Name3,6,9,12,15-pentaoxaheptacosan-1-ol
Traditional Name3,6,9,12,15-pentaoxaheptacosan-1-ol
SMILESCCCCCCCCCCCCOCCOCCOCCOCCOCCO
InChI IdentifierInChI=1S/C22H46O6/c1-2-3-4-5-6-7-8-9-10-11-13-24-15-17-26-19-21-28-22-20-27-18-16-25-14-12-23/h23H,2-22H2,1H3
InChI KeyLAPRIVJANDLWOK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as polyethylene glycols. These are oligomers or polymers of ethylene oxide, with the general formula (C2H4O)n (with n>=3).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentPolyethylene glycols
Alternative Parents
Substituents
  • Polyethylene glycol
  • Hydrocarbon derivative
  • Primary alcohol
  • 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 Solubility0.0004 g/LALOGPS
logP4.29ALOGPS
logP4.13ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)15.12ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area66.38 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity114.16 m³·mol⁻¹ChemAxon
Polarizability52.84 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-1522900000-47d6fc2180c07d32de30Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-5922100000-034b49e8958b75c28873Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-8911000000-db229dfe495c2d707e63Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-3653900000-9e068dbcfe9c618ca0a4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05n3-6983300000-56665d85311ca9a72643Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0btl-7920000000-bd9a39b61082225028f2Not 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
3255.0Log mg/kg[1800:5800]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
19Indoor airAir, dust & atmospheric transportNot Available
233BrushesPersonal care & cosmeticsNot Available
490Personal care & cosmeticsNot Available
495CeilingsBuilding & ConstructionNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
538Thin Magnetic FilmsElectrical & Electronic EquipmentNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
562Pipe AccessoriesHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
564Soap DispensersHousehold cleaning & consumer productsNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
596AcaricidesAgriculture & 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
607Rodenticides(1)Agriculture & land managementNot Available
608RodenticidesAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
612Body Washing Or Cleaning ImplementsPersonal care & cosmeticsNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
630ToysRecreation & sports surfacesNot Available
652RopesTextiles, 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
Click to view 3D structureNon-lysosomal glucosylceramidaseQ9HCG7HumansPredicted (SEA)1.47914
Click to view 3D structureCeramide glucosyltransferaseO88693Mus musculusPredicted (SEA)1.32344
Click to view 3D structureSodium- and chloride-dependent creatine transporter 1P28570Rattus norvegicusPredicted (SEA)0.233548
Click to view 3D structureAcylcarnitine hydrolaseQ91WG0Mus musculusPredicted (SEA)0.311397
Click to view 3D structureSucrase-isomaltaseB5THE3Mus musculusPredicted (SEA)1.24559
Click to view 3D structurePutative inactive group IIC secretory phospholipase A2Q5R387HumansPredicted (SEA)1.16774
UDP-3-O-acyl-N-acetylglucosamine deacetylase structureClick to view 3D structureUDP-3-O-acyl-N-acetylglucosamine deacetylaseO67648Aquifex aeolicus (strain VF5)Predicted (SEA)19.618
Lysosomal acid glucosylceramidase structureClick to view 3D structureLysosomal acid glucosylceramidaseP04062HumansPredicted (SEA)3.11397
Click to view 3D structureLysosomal alpha-glucosidaseP70699Mus musculusPredicted (SEA)1.63483
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)3.65891
Click to view 3D structureCG8425-PA [Drosophila melanogaster]A1ZA98Drosophila melanogasterPredicted (SEA)1.63483
Click to view 3D structureLiver carboxylesteraseQ29550Sus scrofaPredicted (SEA)2.10193
Click to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)13.8572
Lysophosphatidic acid receptor 2 structureClick to view 3D structureLysophosphatidic acid receptor 2Q9HBW0HumansPredicted (SEA)7.31783
Click to view 3D structureLysophosphatidic acid receptor 3Q9UBY5HumansPredicted (SEA)8.56341
Click to view 3D structurePhospholipase BQ9P8P2Cryptococcus neoformansPredicted (SEA)0.467095
Click to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)66.6389
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)101.593
Click to view 3D structureJuvenile hormone esteraseQ9GPG0Manduca sextaPredicted (SEA)2.49118
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)85.5563
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)131.565
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)23.8997
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)90.3829
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)60.0996
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)9.88685
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 LinkPentaethylene_glycol_monododecyl_ether
Chemspider IDNot Available
ChEBI ID91323
PubChem Compound ID18281
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=12755586
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=23574254
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24156286
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=24372090
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=24568715
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=25682837
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=26335845
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=26381055
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=26717264