Benzeneacetonitrile, .alpha.-cyclohexylidene- (CED0184395)

Record Information

Version

1.0

Creation Date

2016-05-19 02:58:30 UTC

Update Date

2026-08-19 05:42:20 UTC

SynCED ID

CED0184395

Secondary Accession Numbers

CHEM009118

Identification

Common Name

Benzeneacetonitrile, .alpha.-cyclohexylidene-

Class

Small Molecule

Description

Benzeneacetonitrile,.alpha.-cyclohexylidene- belongs to the benzene and substituted derivatives, a class of benzenoids within the organic compounds. This compound has the formula C14H15N and an average molecular weight of 197.28 g/mol. It is utilized industrially as a fragrance. Regarding environmental presence, it has been recorded in one source: drinking water and water supply (drinking water), with oral exposure being the recorded route.

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₁₄H₁₅N

Average Molecular Mass

197.281 g/mol

Monoisotopic Mass

197.120 g/mol

CAS Registry Number

10461-98-0

IUPAC Name

2-cyclohexylidene-2-phenylacetonitrile

Traditional Name

2-cyclohexylidene-2-phenylacetonitrile

SMILES

N#CC(=C1CCCCC1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C14H15N/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1,3-4,7-8H,2,5-6,9-10H2

InChI Key

ZHOOOLQOWQVYOE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Nitrile
Carbonitrile
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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

Property	Value	Source
Water Solubility	0.098 g/L	ALOGPS
logP	4.47	ALOGPS
logP	3.93	ChemAxon
logS	-3.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	23.79 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	62.68 m³·mol⁻¹	ChemAxon
Polarizability	22.97 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-6f6a6cd5a8095894ba25	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-1900000000-77b8862ffd6d1bf19b80	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-9500000000-95909296b5904128e359	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-13eb71b851991d78ffe9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-5fb63cf41a544cd79e9d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00os-5900000000-02650efaf6d73030a6fc	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
872.0 Log mg/kg [490:1600]	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
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	Not Available
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
CEDs000561	Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.	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
CEDs000605	Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.	Agriculture & land management	PubChem
CEDs000609	Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.	Personal care & cosmetics	PubChem
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	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

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	Cathepsin B	P07858	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.288 Low confidence Statistical Significance 0.0641 Supporting Reference Compounds 173 E-value 498.936
Click to view 3D structure	Cathepsin S	P25774	Humans	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.288 Low confidence Statistical Significance 0.0743 Supporting Reference Compounds 141 E-value 578.575
Click to view 3D structure	Procathepsin L	P07711	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.288 Low confidence Statistical Significance 0.0914 Supporting Reference Compounds 167 E-value 711.931
Click to view 3D structure	Mitogen-activated protein kinase 8	P45983	Humans	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.333 Statistical Significance 0.423 Supporting Reference Compounds 782 E-value 3292.87
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.265 Low confidence Statistical Significance 0.174 Supporting Reference Compounds 332 E-value 1354.27
Click to view 3D structure	Sortase A	Q8CM62	Streptococcus mutans	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.237 Low confidence Statistical Significance 0.0059 Supporting Reference Compounds 1 E-value 45.931
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.25 Low confidence Statistical Significance 0.6753 Supporting Reference Compounds 1130 E-value 5257.16
Click to view 3D structure	Metabotropic glutamate receptor 5	P41594	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.3 Statistical Significance 0.0683 Supporting Reference Compounds 89 E-value 531.477
Click to view 3D structure	Mitogen-activated protein kinase 10	P53779	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.333 Statistical Significance 0.3407 Supporting Reference Compounds 295 E-value 2652.63
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.243 Low confidence Statistical Significance 0.3017 Supporting Reference Compounds 472 E-value 2348.4
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.256 Low confidence Statistical Significance 0.3245 Supporting Reference Compounds 406 E-value 2526.6
Click to view 3D structure	Cholinesterase	P06276	Humans	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.256 Low confidence Statistical Significance 0.2164 Supporting Reference Compounds 234 E-value 1684.66
Click to view 3D structure	Acetylcholinesterase	P37136	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.256 Low confidence Statistical Significance 0.0883 Supporting Reference Compounds 95 E-value 687.253
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.25 Low confidence Statistical Significance 0.4037 Supporting Reference Compounds 562 E-value 3142.93
Click to view 3D structure	Lignostilbene alpha, beta-dioxygenase	O87171	Sphingomonas paucimobilis	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.225 Low confidence Statistical Significance 0.0022 Supporting Reference Compounds 1 E-value 17.4382
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.243 Low confidence Statistical Significance 0.2786 Supporting Reference Compounds 372 E-value 2169.27
Click to view 3D structure	Cathepsin K	P43236	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.288 Low confidence Statistical Significance 0.0212 Supporting Reference Compounds 17 E-value 164.885
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.3 Statistical Significance 0.0166 Supporting Reference Compounds 40 E-value 129.541
Click to view 3D structure	Cholinesterase	P81908	Equus caballus	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.25 Low confidence Statistical Significance 0.227 Supporting Reference Compounds 201 E-value 1767.57
Click to view 3D structure	Acetylcholinesterase	O42275	Electrophorus electricus	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.25 Low confidence Statistical Significance 0.233 Supporting Reference Compounds 206 E-value 1813.81
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.237 Low confidence Statistical Significance 0.3024 Supporting Reference Compounds 315 E-value 2354.24
Click to view 3D structure	Cathepsin K	P43235	Humans	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.288 Low confidence Statistical Significance 0.1502 Supporting Reference Compounds 129 E-value 1168.98
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.243 Low confidence Statistical Significance 0.313 Supporting Reference Compounds 407 E-value 2437.07
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.233 Low confidence Statistical Significance 0.7148 Supporting Reference Compounds 1301 E-value 5565.05
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.219 Applicability Domain 0.25 Low confidence Statistical Significance 0.6294 Supporting Reference Compounds 955 E-value 4899.52