Benzeneacetonitrile, 4-(1,1-dimethylethyl)-2,6-dimethyl- (CED0191533)

Record Information

Version

1.0

Creation Date

2016-05-19 04:47:15 UTC

Update Date

2026-08-19 06:37:19 UTC

SynCED ID

CED0191533

Secondary Accession Numbers

CHEM015277

Identification

Common Name

Benzeneacetonitrile, 4-(1,1-dimethylethyl)-2,6-dimethyl-

Class

Small Molecule

Description

Benzeneacetonitrile, 4-(1,1-dimethylethyl)-2,6-dimethyl- is an organic compound with the formula C14H19N and an average molecular weight of 201.31 g/mol. Benzeneacetonitrile, 4-(1,1-dimethylethyl)-2,6-dimethyl- belongs to the benzyl cyanides, a subclass of benzene and substituted derivatives within the organic compounds. Within the chemical hierarchy, it is further classified as a benzenoid. This substance has been identified in one recorded source, specifically relating to food, food processing and cookware during the preparation of vinegar.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₄H₁₉N

Average Molecular Mass

201.310 g/mol

Monoisotopic Mass

201.152 g/mol

CAS Registry Number

84803-57-6

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C14H19N/c1-10-8-12(14(3,4)5)9-11(2)13(10)6-7-15/h8-9H,6H2,1-5H3

InChI Key

ZUXNULGHCOXCFL-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
2348.0 Log mg/kg [1300:4200]	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
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	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
CEDs000548	Preparation Of Vinegar?Vinegar is produced through the fermentation of ethanol by acetic acid bacteria, resulting in a solution that typically contains 4-8% acetic acid.	Food, food processing & cookware	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

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	5-hydroxytryptamine receptor 1D	P28221	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.385 Statistical Significance 0.1571 Supporting Reference Compounds 365 E-value 1223.4
Click to view 3D structure	UDP-glucuronosyltransferase 1A4	P22310	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.239 Low confidence Statistical Significance 2.40e-04 Supporting Reference Compounds 1 E-value 1.86838
Click to view 3D structure	Alpha-1A adrenergic receptor	P35348	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.385 Statistical Significance 0.2434 Supporting Reference Compounds 376 E-value 1894.77
Click to view 3D structure	5-hydroxytryptamine receptor 1B	P28222	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.385 Statistical Significance 0.2905 Supporting Reference Compounds 337 E-value 2261.29
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	Prediction Confidence Score 0.206 Applicability Domain 0.245 Low confidence Statistical Significance 0.6194 Supporting Reference Compounds 487 E-value 4822.29
Click to view 3D structure	Short transient receptor potential channel 4	Q9QUQ5	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.199 Applicability Domain 0.24 Low confidence Statistical Significance 0.4622 Supporting Reference Compounds 128 E-value 3598.04
Click to view 3D structure	Vasoactive intestinal polypeptide receptor 1	P30083	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.197 Applicability Domain 0.273 Low confidence Statistical Significance 0.0048 Supporting Reference Compounds 2 E-value 37.6012
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.194 Applicability Domain 0.245 Low confidence Statistical Significance 0.9426 Supporting Reference Compounds 1130 E-value 7337.99
Click to view 3D structure	Aurora kinase A	O14965	Humans	Predicted (SEA)	Prediction Confidence Score 0.192 Applicability Domain 0.21 Low confidence Statistical Significance 0.893 Supporting Reference Compounds 996 E-value 6951.78
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	Prediction Confidence Score 0.192 Applicability Domain 0.268 Low confidence Statistical Significance 0.7464 Supporting Reference Compounds 425 E-value 5810.59
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.21 Low confidence Statistical Significance 0.9685 Supporting Reference Compounds 1538 E-value 7539.7
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.268 Low confidence Statistical Significance 0.8628 Supporting Reference Compounds 861 E-value 6717.06
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.213 Low confidence Statistical Significance 0.9605 Supporting Reference Compounds 1245 E-value 7477.34
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.245 Low confidence Statistical Significance 0.886 Supporting Reference Compounds 686 E-value 6897.44
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.25 Low confidence Statistical Significance 0.6312 Supporting Reference Compounds 296 E-value 4914.0
Click to view 3D structure	Cathepsin S	P25774	Humans	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.2 Low confidence Statistical Significance 0.5155 Supporting Reference Compounds 141 E-value 4012.82
Click to view 3D structure	Cathepsin K	P43235	Humans	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.2 Low confidence Statistical Significance 0.4627 Supporting Reference Compounds 129 E-value 3601.77
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.189 Applicability Domain 0.245 Low confidence Statistical Significance 0.9012 Supporting Reference Compounds 955 E-value 7016.01
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	Prediction Confidence Score 0.188 Applicability Domain 0.2 Low confidence Statistical Significance 0.4879 Supporting Reference Compounds 146 E-value 3798.42
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	Prediction Confidence Score 0.187 Applicability Domain 0.24 Low confidence Statistical Significance 0.9012 Supporting Reference Compounds 953 E-value 7015.69
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase Src	P12931	Humans	Predicted (SEA)	Prediction Confidence Score 0.187 Applicability Domain 0.206 Low confidence Statistical Significance 0.9335 Supporting Reference Compounds 1158 E-value 7266.91
Click to view 3D structure	Cathepsin B	P07858	Humans	Predicted (SEA)	Prediction Confidence Score 0.187 Applicability Domain 0.2 Low confidence Statistical Significance 0.5679 Supporting Reference Compounds 173 E-value 4420.82
Click to view 3D structure	Procathepsin L	P25975	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.186 Applicability Domain 0.189 Low confidence Statistical Significance 0.1053 Supporting Reference Compounds 12 E-value 819.674
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	Prediction Confidence Score 0.185 Applicability Domain 0.245 Low confidence Statistical Significance 0.8497 Supporting Reference Compounds 536 E-value 6614.69
Click to view 3D structure	High affinity nerve growth factor receptor	P04629	Humans	Predicted (SEA)	Prediction Confidence Score 0.184 Applicability Domain 0.222 Low confidence Statistical Significance 0.9257 Supporting Reference Compounds 869 E-value 7206.5