Benzene, 1-ethyl-3-(1-methylethyl)- (CED0186171)

Record Information

Version

1.0

Creation Date

2026-04-06 08:09:04 UTC

Update Date

2026-05-21 15:08:16 UTC

SynCED ID

CED0186171

Secondary Accession Numbers

CHEM120295

Identification

Common Name

Benzene, 1-ethyl-3-(1-methylethyl)-

Class

Small Molecule

Description

Benzene, 1-ethyl-3-(1-methylethyl)- is an organic compound with the formula C11H16 and an average molecular weight of 148.25 g/mol. Benzene, 1-ethyl-3-(1-methylethyl)- belongs to the cumenes, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound is found in or released from food contact materials, including food, food processing, and cookware. Recorded exposure routes for this substance include oral, inhalation, and touch.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₁H₁₆

Average Molecular Mass

148.249 g/mol

Monoisotopic Mass

148.125 g/mol

CAS Registry Number

4920-99-4

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CCC1=CC=CC(=C1)C(C)C

InChI Identifier

InChI=1S/C11H16/c1-4-10-6-5-7-11(8-10)9(2)3/h5-9H,4H2,1-3H3

InChI Key

GSLSBTNLESMZTN-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
2750.0 Log mg/kg [1500:4900]	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
CEDs000494	Food contact materials?Food contact materials refer to substances and products that are intended to come into contact with food during processing, packaging, or preparation.	Food, food processing & cookware	Not Available
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
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

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	Reverse transcriptase	Q06347	Human immunodeficiency virus 2	Predicted (SEA)	Prediction Confidence Score 0.324 Applicability Domain 0.324 Statistical Significance 4.00e-05 Supporting Reference Compounds 1 E-value 0.311397
Click to view 3D structure	Sodium-dependent dopamine transporter	P23977	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.315 Applicability Domain 0.367 Statistical Significance 0.0143 Supporting Reference Compounds 203 E-value 111.013
Click to view 3D structure	Trace amine-associated receptor 1	Q96RJ0	Humans	Predicted (SEA)	Prediction Confidence Score 0.307 Applicability Domain 0.367 Statistical Significance 0.0028 Supporting Reference Compounds 63 E-value 21.8756
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.307 Applicability Domain 0.367 Statistical Significance 0.0271 Supporting Reference Compounds 297 E-value 211.361
Click to view 3D structure	Trace amine-associated receptor 1	Q8HZ64	Macaca mulatta	Predicted (SEA)	Prediction Confidence Score 0.304 Applicability Domain 0.367 Statistical Significance 3.00e-04 Supporting Reference Compounds 8 E-value 2.33548
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.299 Applicability Domain 0.405 Statistical Significance 0.0358 Supporting Reference Compounds 372 E-value 279.089
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.296 Applicability Domain 0.405 Statistical Significance 0.0223 Supporting Reference Compounds 242 E-value 173.993
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.367 Statistical Significance 0.0517 Supporting Reference Compounds 451 E-value 402.558
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	Prediction Confidence Score 0.285 Applicability Domain 0.367 Statistical Significance 0.0713 Supporting Reference Compounds 593 E-value 554.909
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.438 Statistical Significance 0.025 Supporting Reference Compounds 165 E-value 194.312
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.343 Statistical Significance 0.0856 Supporting Reference Compounds 686 E-value 666.389
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	Prediction Confidence Score 0.28 Applicability Domain 0.344 Statistical Significance 0.0184 Supporting Reference Compounds 136 E-value 143.243
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21396	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.28 Applicability Domain 0.343 Statistical Significance 0.0102 Supporting Reference Compounds 66 E-value 79.1727
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.405 Statistical Significance 0.0764 Supporting Reference Compounds 472 E-value 594.457
Click to view 3D structure	Trace amine-associated receptor 1	Q923Y8	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.367 Statistical Significance 0.0021 Supporting Reference Compounds 18 E-value 16.6597
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.438 Statistical Significance 0.1318 Supporting Reference Compounds 553 E-value 1025.82
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.343 Statistical Significance 0.1303 Supporting Reference Compounds 823 E-value 1014.61
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P08909	Rat	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.367 Statistical Significance 0.0436 Supporting Reference Compounds 185 E-value 339.189
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.367 Statistical Significance 0.0825 Supporting Reference Compounds 506 E-value 642.023
Click to view 3D structure	Trace amine-associated receptor 1	Q923Y9	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.367 Statistical Significance 0.0025 Supporting Reference Compounds 18 E-value 19.618
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.367 Statistical Significance 0.0758 Supporting Reference Compounds 380 E-value 590.253
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.343 Statistical Significance 0.1782 Supporting Reference Compounds 955 E-value 1387.04
Click to view 3D structure	Protein-glutamine gamma-glutamyltransferase	Q7M0F8	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.271 Low confidence Statistical Significance 0.003 Supporting Reference Compounds 2 E-value 23.2769
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P30994	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.367 Statistical Significance 0.0099 Supporting Reference Compounds 40 E-value 77.3043
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.381 Statistical Significance 0.0932 Supporting Reference Compounds 332 E-value 725.944