2,3-Dimethylpent-1-ene (CED0176018)

Record Information

Version

1.0

Creation Date

2026-04-04 22:16:20 UTC

Update Date

2026-08-23 20:41:53 UTC

SynCED ID

CED0176018

Secondary Accession Numbers

CHEM083410

Identification

Common Name

2,3-Dimethylpent-1-ene

Class

Small Molecule

Description

2,3-Dimethylpent-1-ene is an organic compound with the chemical formula C7H14 and an average molecular weight of 98.19 g/mol. 2,3-Dimethylpent-1-ene belongs to the branched unsaturated hydrocarbons, a subclass of unsaturated hydrocarbons within the organic compounds. This substance is associated with four recorded sources. It is found in or released from household cleaning and consumer products, specifically bleaching agents. Additionally, it is linked to electrical and electronic equipment, including thin magnetic films, television systems, and radio transmission systems.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₇H₁₄

Average Molecular Mass

98.189 g/mol

Monoisotopic Mass

98.110 g/mol

CAS Registry Number

3404-72-6

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CCC(C)C(C)=C

InChI Identifier

InChI=1/C7H14/c1-5-7(4)6(2)3/h7H,2,5H2,1,3-4H3

InChI Key

LIMAEKMEXJTSNI-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
2813.0 Log mg/kg [1600:5000]	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	Description	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	PubChem
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	PubChem
CEDs000524	Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.	Electrical & Electronic Equipment	PubChem
CEDs000530	Radio Transmission Systems?Radio transmission systems utilize a variety of synthetic chemicals in their manufacturing and maintenance processes.	Electrical & Electronic Equipment	PubChem
CEDs000537	Television Systems?Television systems can be a source of synthetic chemical contamination due to the various materials and components used in their manufacture and operation.	Electrical & Electronic Equipment	PubChem
CEDs000538	Thin Magnetic Films?Thin magnetic films are layers of magnetic material ranging from a few nanometers to several micrometers in thickness, commonly used in applications such as magnetic sensors, data storage devices, and electronic components.	Electrical & Electronic Equipment	PubChem
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000555	Bleaching Agents?Bleaching agents are chemical substances used to whiten or lighten materials, often employed in various cleaning products for their stain removal and disinfecting properties.	Household cleaning & consumer products	PubChem
CEDs000563	Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.	Household cleaning & consumer products	PubChem
CEDs000580	Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.	Industrial manufacturing & chemical processing	PubChem
CEDs000583	Anchoring Equipment?Anchoring equipment, commonly used in marine applications, can be a source of synthetic chemical contamination due to the materials and coatings utilized in their manufacturing.	Marine, shipping & aquaculture	PubChem
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	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000735	Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.	Defense & military infrastructure	PubChem
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	PubChem
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	PubChem
CEDs000741	Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.	Paper, pulp & fiber products	PubChem

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	CAI-1 autoinducer sensor kinase/phosphatase CqsS	Q9KM66	Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)	Predicted (SEA)	Prediction Confidence Score 0.194 Applicability Domain 0.194 Low confidence Statistical Significance 0.0057 Supporting Reference Compounds 1 E-value 44.2184
Click to view 3D structure	Aminopeptidase N	P04825	Escherichia coli (strain K12)	Predicted (SEA)	Prediction Confidence Score 0.188 Applicability Domain 0.188 Low confidence Statistical Significance 0.0021 Supporting Reference Compounds 1 E-value 16.4262
Click to view 3D structure	Glutamate receptor ionotropic, kainate 1	P39086	Humans	Predicted (SEA)	Prediction Confidence Score 0.171 Applicability Domain 0.214 Low confidence Statistical Significance 0.07 Supporting Reference Compounds 31 E-value 544.633
Click to view 3D structure	SPRY domain-containing SOCS box protein 2	Q99619	Humans	Predicted (SEA)	Prediction Confidence Score 0.17 Applicability Domain 0.17 Low confidence Statistical Significance 0.0215 Supporting Reference Compounds 1 E-value 167.532
Click to view 3D structure	Dipeptidyl peptidase 8	Q6V1X1	Humans	Predicted (SEA)	Prediction Confidence Score 0.17 Applicability Domain 0.211 Low confidence Statistical Significance 0.4801 Supporting Reference Compounds 57 E-value 3737.77
Click to view 3D structure	Dipeptidyl peptidase 9	Q86TI2	Humans	Predicted (SEA)	Prediction Confidence Score 0.17 Applicability Domain 0.211 Low confidence Statistical Significance 0.5105 Supporting Reference Compounds 55 E-value 3974.05
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 0.162 Applicability Domain 0.172 Low confidence Statistical Significance 0.0046 Supporting Reference Compounds 2 E-value 35.6549
Click to view 3D structure	Tumor necrosis factor receptor superfamily member 16	Q9Z0W1	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.159 Applicability Domain 0.159 Low confidence Statistical Significance 0.045 Supporting Reference Compounds 1 E-value 350.088
Click to view 3D structure	Glutamate--cysteine ligase catalytic subunit	P48506	Humans	Predicted (SEA)	Prediction Confidence Score 0.158 Applicability Domain 0.158 Low confidence Statistical Significance 0.0054 Supporting Reference Compounds 1 E-value 42.1164
Click to view 3D structure	Glutamate receptor ionotropic, kainate 2	Q13002	Humans	Predicted (SEA)	Prediction Confidence Score 0.157 Applicability Domain 0.214 Low confidence Statistical Significance 0.1399 Supporting Reference Compounds 16 E-value 1088.8
Click to view 3D structure	Interleukin-6 receptor subunit beta	P40189	Humans	Predicted (SEA)	Prediction Confidence Score 0.155 Applicability Domain 0.157 Low confidence Statistical Significance 0.0178 Supporting Reference Compounds 2 E-value 138.572
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	Prediction Confidence Score 0.155 Applicability Domain 0.2 Low confidence Statistical Significance 0.982 Supporting Reference Compounds 373 E-value 7645.1
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.154 Applicability Domain 0.2 Low confidence Statistical Significance 0.9437 Supporting Reference Compounds 407 E-value 7346.94
Click to view 3D structure	Pyruvate kinase PKM	P52480	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.154 Applicability Domain 0.154 Low confidence Statistical Significance 0.0094 Supporting Reference Compounds 1 E-value 73.0226
Click to view 3D structure	Aminopeptidase N	P15145	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.153 Applicability Domain 0.172 Low confidence Statistical Significance 0.394 Supporting Reference Compounds 40 E-value 3066.95
Click to view 3D structure	Glutamate receptor ionotropic, kainate 4	Q01812	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.152 Applicability Domain 0.184 Low confidence Statistical Significance 0.0023 Supporting Reference Compounds 2 E-value 18.1389
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	Prediction Confidence Score 0.152 Applicability Domain 0.162 Low confidence Statistical Significance 0.9673 Supporting Reference Compounds 215 E-value 7530.28
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.151 Applicability Domain 0.2 Low confidence Statistical Significance 0.9685 Supporting Reference Compounds 472 E-value 7539.62
Click to view 3D structure	Gasdermin-D	P57764	Humans	Predicted (SEA)	Prediction Confidence Score 0.151 Applicability Domain 0.154 Low confidence Statistical Significance 7.10e-04 Supporting Reference Compounds 2 E-value 5.52729
Click to view 3D structure	Gasdermin-D	Q9D8T2	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.151 Applicability Domain 0.154 Low confidence Statistical Significance 7.10e-04 Supporting Reference Compounds 2 E-value 5.52729
Click to view 3D structure	Dipeptidyl peptidase 9	E1BI31	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.15 Applicability Domain 0.211 Low confidence Statistical Significance 0.0206 Supporting Reference Compounds 3 E-value 160.058
Click to view 3D structure	Synaptic vesicle glycoprotein 2A	Q02563	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.15 Applicability Domain 0.15 Low confidence Statistical Significance 0.0418 Supporting Reference Compounds 1 E-value 325.176
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	Prediction Confidence Score 0.15 Applicability Domain 0.2 Low confidence Statistical Significance 0.9737 Supporting Reference Compounds 400 E-value 7580.1
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	Prediction Confidence Score 0.15 Applicability Domain 0.159 Low confidence Statistical Significance 0.9903 Supporting Reference Compounds 527 E-value 7709.33
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	Prediction Confidence Score 0.15 Applicability Domain 0.159 Low confidence Statistical Significance 0.9897 Supporting Reference Compounds 451 E-value 7704.82