Dimethyl 2-(3-ethyl-3-methylpentyl)propanedioate (CED0241517)

Record Information
Version1.0
Creation Date2026-08-28 03:23:03 UTC
Update Date2026-08-28 03:23:03 UTC
Accession NumberCHEM285728
Identification
Common NameDimethyl 2-(3-ethyl-3-methylpentyl)propanedioate
ClassSmall Molecule
Description
Dimethyl 2-(3-ethyl-3-methylpentyl)propanedioate is an organic compound with the chemical formula C13H24O4 and an average molecular weight of 244.33 g/mol. Dimethyl 2-(3-ethyl-3-methylpentyl)propanedioate belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. This compound has been identified in or released from seven recorded sources. Within the category of food, food processing, and cookware, it is associated with brew kettles, the preparation of malt, the preparation of vinegar, the preparation of wort, and the treatment of hops. Additionally, it has been detected in building and construction materials, specifically ceilings, as well as in electrical and electronic equipment, specifically antennas.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC13H24O4
Average Molecular MassNot Available
Monoisotopic Mass244.167 g/mol
CAS Registry Number1020253-71-7
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCC(C)(CC)CCC(C(=O)OC)C(=O)OC
InChI IdentifierInChI=1S/C13H24O4/c1-6-13(3,7-2)9-8-10(11(14)16-4)12(15)17-5/h10H,6-9H2,1-5H3
InChI KeyAIUDWMLXCFRVDR-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
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-004j-9430000000-afed41f182279908822eNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-000b-6790000000-6bb74bda475372a9c291Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0012-9300000000-dd14439d34077abf269eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9000000000-a820dcc795f0846a41b4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0390000000-0b1e23921782ed5b95cdNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01rl-0930000000-5aeb89338f0e2fa63d95Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05dr-6900000000-c920ad34effa595ad761Not 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
5196.0Log mg/kg[2900:9200]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
495CeilingsBuilding & ConstructionNot Available
506AntennasElectrical & Electronic EquipmentNot Available
542Brew KettlesFood, food processing & cookwareNot Available
547Preparation Of MaltFood, food processing & cookwareNot Available
548Preparation Of VinegarFood, food processing & cookwareNot Available
550Preparation Of WortFood, food processing & cookwareNot Available
553Treatment Of HopsFood, food processing & cookwareNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureHistidine decarboxylaseP16453Rattus norvegicusPredicted (SEA)14.3243
Cathepsin G structureClick to view 3D structureCathepsin GP08311HumansPredicted (SEA)583.402
Cathepsin K structureClick to view 3D structureCathepsin KP43235HumansPredicted (SEA)1317.44
Click to view 3D structureChymotrypsin-like elastase family member 2AP08419Sus scrofaPredicted (SEA)310.385
Cathepsin S structureClick to view 3D structureCathepsin SP25774HumansPredicted (SEA)1940.63
Click to view 3D structureHistone deacetylase 6Q99P97Rattus norvegicusPredicted (SEA)471.688
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)3999.66
Click to view 3D structurePancreatic alpha-amylaseP00689Rattus norvegicusPredicted (SEA)72.1662
Cathepsin B structureClick to view 3D structureCathepsin BP07858HumansPredicted (SEA)2225.79
Click to view 3D structureMuscarinic acetylcholine receptor M2P10980Rattus norvegicusPredicted (SEA)1031.04
Click to view 3D structureMuscarinic acetylcholine receptor M1Q8WMX0Bos taurusPredicted (SEA)225.218
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)3677.83
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)4131.54
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)3660.55
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)4426.9
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)3660.7
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)5118.59
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)4541.41
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)4273.69
Click to view 3D structurePutative inactive group IIC secretory phospholipase A2Q5R387HumansPredicted (SEA)61.0338
Click to view 3D structureHistamine oxidaseQ59118Arthrobacter globiformisPredicted (SEA)10.2761
Papain structureClick to view 3D structurePapainP00784Carica papayaPredicted (SEA)863.971
Click to view 3D structureChymotrypsinogen BP17538HumansPredicted (SEA)853.15
Procathepsin L structureClick to view 3D structureProcathepsin LP07711HumansPredicted (SEA)3292.32
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)6167.29
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available