Tris(2-butoxyethyl) phosphate (CED0012489)

Record Information
Version1.0
Creation Date2016-05-19 02:42:03 UTC
Update Date2026-08-20 01:43:03 UTC
Accession NumberCHEM008259
Identification
Common NameTris(2-butoxyethyl) phosphate
ClassSmall Molecule
Description
Tris(2-butoxyethyl) phosphate belongs to the phosphate esters, a subclass of organic phosphoric acids and derivatives within the organic compounds. This compound has the chemical formula C18H39O7P and an average molecular weight of 398.48 g/mol. In industrial applications, it serves multiple roles as a plasticizer, flame retardant, flow promoter, and chelating agent. Additionally, it is utilized as an anti-adhesive/cohesive, film former, and as processing aids not otherwise specified. The substance is utilized in several types of plastics, including Polyamide, Polyurethane, Acrylonitrile butadiene styrene, High-Density Polyethylene, and Low-Density Polyethylene. It is also present in Polyethylene Terephthalate and Polyvinyl Chloride, while its use in Polypropylene remains inconclusive. Tris(2-butoxyethyl) phosphate is released from 34 recorded sources across various sectors. These include Electrical & Electronic Equipment, such as electrodes, fixed capacitors, electric switches, antennas, conductors or conductive bodies characterised by the conductive materials, and their manufacture. It is found in drinking water and water supply sources, including bottled, desalinated, tap, and drinking water, as well as aquatic systems and sediments such as seawater, freshwater, surface water, and groundwater. It is detected in wastewater, sanitation, and biosolids, including mine wastewater, industrial wastewater, wastewater treatment effluent, and unspecified wastewater. Other sources include household cleaning and consumer products, such as soap detergents, bleaching agents, and perfumes within detergents and soaps, as well as tobacco smoke filters. It is also associated with appliances, HVAC, and refrigerants, specifically water heaters and water coolers. Recorded exposure routes for the compound include touch, oral, and inhalation.
Contaminant Type
  • PMT
Chemical Structure
Synonyms
ValueSource
Phosphoric acid, tri-(2-butoxyethyl) esterChEBI
Phosphoric acid, tris(2-butoxyethyl) esterChEBI
TBEPChEBI
Tri(2-butoxyethyl) phosphateChEBI
Tris(butoxyethyl)phosphateChEBI
Phosphate, tri-(2-butoxyethyl) esterGenerator
Phosphate, tris(2-butoxyethyl) esterGenerator
Tri(2-butoxyethyl) phosphoric acidGenerator
Tris(butoxyethyl)phosphoric acidGenerator
Tris(2-butoxyethyl) phosphoric acidGenerator
Tributoxyethyl phosphateMeSH
Chemical FormulaC18H39O7P
Average Molecular Mass398.477 g/mol
Monoisotopic Mass398.243 g/mol
CAS Registry Number78-51-3
IUPAC Nametris(2-butoxyethyl) phosphate
Traditional Nametris(2-butoxyethyl) phosphate
SMILESCCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC
InChI IdentifierInChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3
InChI KeyWTLBZVNBAKMVDP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trialkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly three alkyl chains.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct ParentTrialkyl phosphates
Alternative Parents
Substituents
  • Trialkyl phosphate
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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 Solubility0.19 g/LALOGPS
logP3.31ALOGPS
logP3.94ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area72.45 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity102.85 m³·mol⁻¹ChemAxon
Polarizability45.16 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-06r2-9365000000-f0c256fac77cbaa70aa6Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9000000000-903026d5da742154a43eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9000000000-5e278d83bcfce2fc8382Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4j-9000000000-7361f8c6e53b14a412afNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-052b-9443000000-9c24286402a25793d597Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4j-9000000000-11c2d01aa5042d39d135Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0002-9886000000-44ef5c2564cf16253191Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0002-1890000000-834ad0db20b47fcbc20dNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-0900000000-e28ab0ea4dd76c9a1ccbNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0pba-9700000000-69fe0fd4d5a38a5a29b8Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-9100000000-49eb676caa064babd223Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-006x-0900000000-d49eb63e2d55d660f721Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0002-0910000000-9602f6aac400d2df6838Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0002-0019100000-fef24a4897fe7f294896Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0002-0952000000-a0d846ef3d94dc2576feNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-3429000000-52fbc8646846e4d96bd1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4j-9433000000-45c32b7a8b80a6cde3caNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9200000000-62313cf1b852c1c74e6bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-1039000000-1853e7a315e5c85d6549Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-3298000000-f3da74c16a92f40e840fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-002b-4940000000-269f97d9d2a8a50e260aNot 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
2224.0Log mg/kg[1300:4000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
3Irrigation waterAgriculture & land managementNot Available
10InsecticidesAgriculture & land managementNot Available
19Indoor airAir, dust & atmospheric transportNot Available
27Water CoolersAppliances, HVAC & refrigerantsNot Available
43Water heatersAppliances, HVAC & refrigerantsNot Available
50GroundwaterAquatic systems & sedimentsNot Available
51Surface waterAquatic systems & sedimentsNot Available
52SeawaterAquatic systems & sedimentsNot Available
53FreshwaterAquatic systems & sedimentsNot Available
70Stormwater runoffAutomotive & urban infrastructureNot Available
88Waterproofing spraysBuilding & ConstructionNot Available
115Drinking waterDrinking water & water supplyNot Available
116Tap waterDrinking water & water supplyNot Available
117Bottled waterDrinking water & water supplyNot Available
118Desalinated waterDrinking water & water supplyNot Available
181Ballast waterMarine, shipping & aquacultureNot Available
182Bilge waterMarine, shipping & aquacultureNot Available
468Industrial wastewaterWastewater, sanitation & biosolidsNot Available
470Wastewater treatment effluentWastewater, sanitation & biosolidsNot Available
475Mine wastewaterWastewater, sanitation & biosolidsNot Available
477Wastewater, unspecifiedWastewater, sanitation & biosolidsNot Available
494Food contact materialsFood, food processing & cookwareNot Available
499RoofsBuilding & ConstructionNot Available
506AntennasElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
523Gas Filled Discharge Tubes With Solid CathodeElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
596AcaricidesAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
624Merry Go RoundsRecreation & sports surfacesNot Available
632ApparelTextiles, leather & furnishingsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
653SewingTextiles, 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 structure1-deoxy-D-xylulose-5-phosphate synthaseB7UJP3Escherichia coli O127:H6 (strain E2348/69 / EPEC)Predicted (SEA)0.233548
Click to view 3D structureLysophosphatidic acid receptor 3Q9UBY5HumansPredicted (SEA)13.7015
Lysophosphatidic acid receptor 2 structureClick to view 3D structureLysophosphatidic acid receptor 2Q9HBW0HumansPredicted (SEA)12.0666
Click to view 3D structure1-deoxy-D-xylulose-5-phosphate synthaseP9WNS3Mycobacterium tuberculosisPredicted (SEA)0.233548
Lysophosphatidic acid receptor 1 structureClick to view 3D structureLysophosphatidic acid receptor 1Q92633HumansPredicted (SEA)19.7737
Click to view 3D structureFarnesyl pyrophosphate synthaseQ0GKD7Leishmania donovaniPredicted (SEA)6.53933
Farnesyl pyrophosphate synthase structureClick to view 3D structureFarnesyl pyrophosphate synthaseP14324HumansPredicted (SEA)8.71911
Geranylgeranyl pyrophosphate synthase structureClick to view 3D structureGeranylgeranyl pyrophosphate synthaseO95749HumansPredicted (SEA)7.23998
Click to view 3D structureFatty-acid amide hydrolase 1O08914Mus musculusPredicted (SEA)125.649
Click to view 3D structureAcylcarnitine hydrolaseQ91WG0Mus musculusPredicted (SEA)4.28171
Lysophosphatidic acid receptor 6 structureClick to view 3D structureLysophosphatidic acid receptor 6P43657HumansPredicted (SEA)5.60514
UDP-3-O-acyl-N-acetylglucosamine deacetylase structureClick to view 3D structureUDP-3-O-acyl-N-acetylglucosamine deacetylaseO67648Aquifex aeolicus (strain VF5)Predicted (SEA)93.8083
Click to view 3D structureMonoglyceride lipaseO35678Mus musculusPredicted (SEA)66.4832
RAC-alpha serine/threonine-protein kinase structureClick to view 3D structureRAC-alpha serine/threonine-protein kinaseP31749HumansPredicted (SEA)2559.84
Click to view 3D structureCannabinoid receptor 1P47746Mus musculusPredicted (SEA)70.9206
Click to view 3D structurePutative inactive group IIC secretory phospholipase A2Q5R387HumansPredicted (SEA)17.3604
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)50.3684
Click to view 3D structureAcetylcholinesteraseP21836Mus musculusPredicted (SEA)382.862
Click to view 3D structureLiver carboxylesteraseQ29550Sus scrofaPredicted (SEA)27.4029
Click to view 3D structureLysophosphatidic acid receptor 4Q99677HumansPredicted (SEA)12.378
Click to view 3D structureSphingosine-1-phosphate lyase 1Q8CHN6Rattus norvegicusPredicted (SEA)4.9045
Click to view 3D structureCeramide glucosyltransferaseO88693Mus musculusPredicted (SEA)6.69503
Click to view 3D structureCG8425-PA [Drosophila melanogaster]A1ZA98Drosophila melanogasterPredicted (SEA)12.1445
Diacylglycerol acyltransferase/mycolyltransferase Ag85C structureClick to view 3D structureDiacylglycerol acyltransferase/mycolyltransferase Ag85CP9WQN9Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)16.8933
Autotaxin structureClick to view 3D structureAutotaxinQ13822HumansPredicted (SEA)115.995
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0259275
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID6292
ChEBI ID35038
PubChem Compound IDNot Available
Kegg Compound IDC14446
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=24685621
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24729049