Phosphoric acid, di(3-methylbutyl) ester (CED0030670)

Record Information
Version1.0
Creation Date2026-04-06 16:10:19 UTC
Update Date2026-04-06 16:10:19 UTC
Accession NumberCHEM126824
Identification
Common NamePhosphoric acid, di(3-methylbutyl) ester
ClassSmall Molecule
Description
Phosphoric acid, di(3-methylbutyl) ester belongs to the phosphate esters, a subclass of organic phosphoric acids and derivatives within the organic compounds. This compound has the chemical formula C10H23O4P and is classified within the superclass of organic acids and derivatives.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC10H23O4P
Average Molecular MassNot Available
Monoisotopic MassNot Available
CAS Registry Number3985-20-4
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C10H23O4P/c1-9(2)5-7-13-15(11,12)14-8-6-10(3)4/h9-10H,5-8H2,1-4H3,(H,11,12)
InChI KeyPYKHKJJMHQLJOH-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
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 PropertiesNot Available
Spectra
SpectraNot Available
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
2723.0Log mg/kg[1500:4800]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structure4-hydroxy-3-methylbut-2-enyl diphosphate reductaseO67625Aquifex aeolicus (strain VF5)Predicted (SEA)0.0778492
Click to view 3D structure1-deoxy-D-xylulose-5-phosphate synthaseB7UJP3Escherichia coli O127:H6 (strain E2348/69 / EPEC)Predicted (SEA)0.389246
Click to view 3D structure2-dehydro-3-deoxyphosphooctonate aldolaseQ9JZ55Neisseria meningitidis serogroup B (strain MC58)Predicted (SEA)0.311397
Click to view 3D structureHydrolase, alpha/beta hydrolase fold familyO69638Mycobacterium tuberculosisPredicted (SEA)7.00643
Click to view 3D structureGlutamine synthetaseP0A9C5Escherichia coli K-12Predicted (SEA)3.58106
Aminopeptidase N structureClick to view 3D structureAminopeptidase NP04825Escherichia coli (strain K12)Predicted (SEA)1.63483
Click to view 3D structureFructose-bisphosphate aldolase AP00883Oryctolagus cuniculusPredicted (SEA)0.467095
Click to view 3D structureFructose-bisphosphate aldolase, glycosomalP07752Trypanosoma brucei bruceiPredicted (SEA)0.544945
Ribose-5-phosphate isomerase B structureClick to view 3D structureRibose-5-phosphate isomerase BP9WKD7Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)0.856341
Fructose-bisphosphate aldolase class 2 structureClick to view 3D structureFructose-bisphosphate aldolase class 2P0AB71Escherichia coli (strain K12)Predicted (SEA)1.01204
Click to view 3D structure1-deoxy-D-xylulose-5-phosphate synthaseP9WNS3Mycobacterium tuberculosisPredicted (SEA)0.389246
Click to view 3D structureArabinose 5-phosphate isomerase KdsDQ5NGP7Francisella tularensis subsp. tularensis (strain SCHU S4 / Schu 4)Predicted (SEA)0.622794
Click to view 3D structureTriosephosphate isomeraseP00939Oryctolagus cuniculusPredicted (SEA)0.311397
Putative P2Y purinoceptor 10 structureClick to view 3D structurePutative P2Y purinoceptor 10O00398HumansPredicted (SEA)15.3363
Probable G-protein coupled receptor 34 structureClick to view 3D structureProbable G-protein coupled receptor 34Q9UPC5HumansPredicted (SEA)34.5651
Click to view 3D structure6-phosphogluconolactonaseQ9GRG6Trypanosoma bruceiPredicted (SEA)0.856341
Gamma-glutamyl hydrolase structureClick to view 3D structureGamma-glutamyl hydrolaseQ92820HumansPredicted (SEA)11.2881
Click to view 3D structureMetabotropic glutamate receptor 6P35349Rattus norvegicusPredicted (SEA)34.6429
Click to view 3D structureSphingosine-1-phosphate lyase 1Q8CHN6Rattus norvegicusPredicted (SEA)4.5931
Click to view 3D structureUDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligaseQ5HMD9Staphylococcus epidermidis (strain ATCC 35984 / RP62A)Predicted (SEA)14.0129
Click to view 3D structureLysophosphatidic acid receptor 3Q9UBY5HumansPredicted (SEA)67.1839
Click to view 3D structure6-phosphogluconate dehydrogenase, decarboxylating, putativeP31072Trypanosoma bruceiPredicted (SEA)0.622794
Click to view 3D structureCytosol aminopeptidaseP28838HumansPredicted (SEA)290.378
Click to view 3D structureFructose-bisphosphate aldolase class IIA0A380PJR2Yersinia pestisPredicted (SEA)1.71268
Click to view 3D structureGlucose-6-phosphate isomeraseQ9N1E2Oryctolagus cuniculusPredicted (SEA)1.16774
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available