Dimethyl 2-methylbut-2-enedioate (CED0200467)

Record Information

Version

1.0

Creation Date

2026-08-23 17:33:19 UTC

Update Date

2026-08-23 17:33:19 UTC

SynCED ID

CED0200467

Secondary Accession Numbers

CHEM236847

Identification

Common Name

Dimethyl 2-methylbut-2-enedioate

Class

Small Molecule

Description

Dimethyl 2-methylbut-2-enedioate is an organic compound with the formula C7H10O4 and an average molecular weight of 158.15 g/mol. Dimethyl 2-methylbut-2-enedioate belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. This substance is found in or released from one recorded source: electrical and electronic equipment, specifically conductors or conductive bodies characterized by the conductive materials.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₇H₁₀O₄

Average Molecular Mass

158.150 g/mol

Monoisotopic Mass

158.058 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h4H,1-3H3

InChI Key

WQEXBUQDXKPVHR-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2016.0 Log mg/kg [1100:3600]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000511	Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.	Electrical & Electronic Equipment	Not Available
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	Not Available
CEDs000614	Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.	Personal care & cosmetics	Not Available
CEDs000640	Embroidering And Tufting?Embroidering and tufting processes often involve the use of synthetic chemicals such as dyes, adhesives, and finishing agents.	Textiles, leather & furnishings	Not Available
CEDs000647	Multicolour Dyeing?Multicolour dyeing involves the application of multiple synthetic dyes to textiles and other materials to achieve vibrant, diverse color patterns.	Textiles, leather & furnishings	Not Available
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	Not Available
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	Not Available

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Cytochrome P450 2C23	P24470	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.25 Low confidence Statistical Significance 6.90e-04 Supporting Reference Compounds 1 E-value 5.3716
Click to view 3D structure	Nuclear factor erythroid 2-related factor 2	Q16236	Humans	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.455 Statistical Significance 0.0091 Supporting Reference Compounds 19 E-value 70.5314
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.201 Applicability Domain 0.224 Low confidence Statistical Significance 0.5189 Supporting Reference Compounds 407 E-value 4039.99
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.224 Low confidence Statistical Significance 0.5762 Supporting Reference Compounds 472 E-value 4485.67
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.198 Applicability Domain 0.224 Low confidence Statistical Significance 0.5122 Supporting Reference Compounds 332 E-value 3987.2
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.197 Applicability Domain 0.224 Low confidence Statistical Significance 0.5492 Supporting Reference Compounds 372 E-value 4275.48
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.187 Applicability Domain 0.212 Low confidence Statistical Significance 0.4622 Supporting Reference Compounds 172 E-value 3598.58
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.185 Applicability Domain 0.2 Low confidence Statistical Significance 0.5944 Supporting Reference Compounds 242 E-value 4627.67
Click to view 3D structure	Transcription factor EB	P19484	Humans	Predicted (SEA)	Prediction Confidence Score 0.184 Applicability Domain 0.184 Low confidence Statistical Significance 0.0465 Supporting Reference Compounds 1 E-value 361.687
Click to view 3D structure	Complement factor D	P32038	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.184 Applicability Domain 0.184 Low confidence Statistical Significance 0.0299 Supporting Reference Compounds 1 E-value 233.081
Click to view 3D structure	1-deoxy-D-xylulose-5-phosphate synthase	B7UJP3	Escherichia coli O127:H6 (strain E2348/69 / EPEC)	Predicted (SEA)	Prediction Confidence Score 0.177 Applicability Domain 0.188 Low confidence Statistical Significance 0.0026 Supporting Reference Compounds 2 E-value 20.0072
Click to view 3D structure	Matrix metalloproteinase-9	P14780	Humans	Predicted (SEA)	Prediction Confidence Score 0.176 Applicability Domain 0.194 Low confidence Statistical Significance 0.7932 Supporting Reference Compounds 292 E-value 6174.77
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P09917	Humans	Predicted (SEA)	Prediction Confidence Score 0.174 Applicability Domain 0.19 Low confidence Statistical Significance 0.754 Supporting Reference Compounds 182 E-value 5870.14
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	Prediction Confidence Score 0.173 Applicability Domain 0.19 Low confidence Statistical Significance 0.8249 Supporting Reference Compounds 315 E-value 6421.55
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	Prediction Confidence Score 0.173 Applicability Domain 0.188 Low confidence Statistical Significance 0.9275 Supporting Reference Compounds 373 E-value 7220.67
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	Prediction Confidence Score 0.173 Applicability Domain 0.188 Low confidence Statistical Significance 0.8825 Supporting Reference Compounds 297 E-value 6869.96
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	Prediction Confidence Score 0.173 Applicability Domain 0.194 Low confidence Statistical Significance 0.8738 Supporting Reference Compounds 400 E-value 6802.23
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	Prediction Confidence Score 0.171 Applicability Domain 0.19 Low confidence Statistical Significance 0.6201 Supporting Reference Compounds 151 E-value 4827.59
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	Prediction Confidence Score 0.171 Applicability Domain 0.188 Low confidence Statistical Significance 0.9383 Supporting Reference Compounds 385 E-value 7304.98
Click to view 3D structure	Carbonic anhydrase 2	Q3I4V7	Cryptococcus neoformans	Predicted (SEA)	Prediction Confidence Score 0.17 Applicability Domain 0.224 Low confidence Statistical Significance 0.343 Supporting Reference Compounds 60 E-value 2670.15
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	Prediction Confidence Score 0.17 Applicability Domain 0.211 Low confidence Statistical Significance 0.9581 Supporting Reference Compounds 553 E-value 7459.12
Click to view 3D structure	Poly [ADP-ribose] polymerase 1	P09874	Humans	Predicted (SEA)	Prediction Confidence Score 0.17 Applicability Domain 0.227 Low confidence Statistical Significance 0.7973 Supporting Reference Compounds 146 E-value 6207.23
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	Prediction Confidence Score 0.17 Applicability Domain 0.19 Low confidence Statistical Significance 0.9805 Supporting Reference Compounds 1301 E-value 7633.12
Click to view 3D structure	Tissue factor	P13726	Humans	Predicted (SEA)	Prediction Confidence Score 0.169 Applicability Domain 0.19 Low confidence Statistical Significance 0.2301 Supporting Reference Compounds 29 E-value 1791.54
Click to view 3D structure	Hydroxycarboxylic acid receptor 2	Q8TDS4	Humans	Predicted (SEA)	Prediction Confidence Score 0.169 Applicability Domain 0.455 Statistical Significance 0.1413 Supporting Reference Compounds 21 E-value 1100.4