Dimethyl 2-prop-2-ynylpropanedioate (CED0209924)

Record Information
Version1.0
Creation Date2026-08-24 11:42:53 UTC
Update Date2026-08-24 11:42:53 UTC
Accession NumberCHEM248852
Identification
Common NameDimethyl 2-prop-2-ynylpropanedioate
ClassSmall Molecule
Description
Dimethyl 2-prop-2-ynylpropanedioate belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. This compound has the formula C8H10O4 and an average molecular weight of 170.16 g/mol. It is further classified within the superclass of lipids and lipid-like molecules.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC8H10O4
Average Molecular Mass170.160 g/mol
Monoisotopic Mass170.058 g/mol
CAS Registry Number95124-07-5
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C8H10O4/c1-4-5-6(7(9)11-2)8(10)12-3/h1,6H,5H2,2-3H3
InChI KeyPWQAXFWWMXTVFT-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
2295.0Log mg/kg[1300:4100]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
519ElectrodesElectrical & Electronic EquipmentNot Available
670Solid Fire Fighting SubstancesFire suppression systems & agentsNot 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)16.1148
Click to view 3D structure3-ketoacyl-CoA synthase 20Q9FG87Arabidopsis thalianaPredicted (SEA)0.389246
Click to view 3D structureCytochrome P450 4A4P10611Oryctolagus cuniculusPredicted (SEA)4.04816
Click to view 3D structureHistone deacetylase 6Q99P97Rattus norvegicusPredicted (SEA)295.827
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)3112.57
Click to view 3D structureHistamine oxidaseQ59118Arthrobacter globiformisPredicted (SEA)4.98235
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21396Rattus norvegicusPredicted (SEA)676.665
4-hydroxy-3-methylbut-2-enyl diphosphate reductase structureClick to view 3D structure4-hydroxy-3-methylbut-2-enyl diphosphate reductaseO67625Aquifex aeolicus (strain VF5)Predicted (SEA)1.63483
Click to view 3D structureButyrylcholinesteraseQ9N1N9Equus caballusPredicted (SEA)472.156
Click to view 3D structureAmine oxidase [flavin-containing] BP19643Rattus norvegicusPredicted (SEA)962.294
Click to view 3D structureHistidine biosynthesis bifunctional protein HisBP06987Escherichia coli O26:H11 str. CFSAN001629Predicted (SEA)12.2223
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)2945.89
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)3871.21
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)3306.57
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)3892.85
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)3184.19
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)3771.87
Muscarinic acetylcholine receptor M5 structureClick to view 3D structureMuscarinic acetylcholine receptor M5P08912HumansPredicted (SEA)3507.42
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)3990.47
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)3501.27
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)3289.36
Click to view 3D structureCytochrome P450 2C23P24470Rattus norvegicusPredicted (SEA)14.7135
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)5655.82
Click to view 3D structurePeptidyl-glycine alpha-amidating monooxygenaseP19021HumansPredicted (SEA)560.047
Click to view 3D structureHistone deacetylase 1Q4QQW4Rattus norvegicusPredicted (SEA)362.155
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available