Ethyl 2-cyano-2-ethyl-3-methylhexanoate (CED0180439)

Record Information

Version

1.0

Creation Date

2016-06-03 10:38:50 UTC

Update Date

2026-08-18 20:20:00 UTC

Accession Number

CHEM043157

Identification

Common Name

Ethyl 2-cyano-2-ethyl-3-methylhexanoate

Class

Small Molecule

Description

Ethyl 2-cyano-2-ethyl-3-methylhexanoate is an organic compound with the formula C12H21NO2 and an average molecular weight of 211.31 g/mol. Ethyl 2-cyano-2-ethyl-3-methylhexanoate belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. This substance is identified as being found in or released from one recorded source, which is drinking water and water supply. The recorded exposure route for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Not Available

Chemical Formula

C₁₂H₂₁NO₂

Average Molecular Mass

211.305 g/mol

Monoisotopic Mass

211.157 g/mol

CAS Registry Number

100453-11-0

IUPAC Name

ethyl 2-cyano-2-ethyl-3-methylhexanoate

Traditional Name

ethyl 2-cyano-2-ethyl-3-methylhexanoate

SMILES

CCCC(C)C(CC)(C#N)C(=O)OCC

InChI Identifier

InChI=1S/C12H21NO2/c1-5-8-10(4)12(6-2,9-13)11(14)15-7-3/h10H,5-8H2,1-4H3

InChI Key

FOGOQVLUCORCHH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Carboxylic acid ester
Nitrile
Carbonitrile
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	0.09 g/L	ALOGPS
logP	3.14	ALOGPS
logP	3.39	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	50.09 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	59.51 m³·mol⁻¹	ChemAxon
Polarizability	24.51 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0980000000-455513b18f03d109eb3f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-02ms-2910000000-8aba2a9081f1e0b95c91	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-006x-9800000000-1b45b918c7804c6c301c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0590000000-10581315bd384b31b43b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03dr-1930000000-2ef6ca9419643815089a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kr-4900000000-91a014567c24fd617d5e	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
5381.0	Log mg/kg	[3000:9600]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available

Pathways

0 pathways

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 K	P43235	Humans	Predicted (SEA)	498.001
Click to view 3D structure	Cathepsin S	P25774	Humans	Predicted (SEA)	598.193
Click to view 3D structure	Cathepsin B	P07858	Humans	Predicted (SEA)	791.026
Click to view 3D structure	Papain	P00784	Carica papaya	Predicted (SEA)	322.763
Click to view 3D structure	Chymotrypsinogen B	P00767	Bos taurus	Predicted (SEA)	128.14
Click to view 3D structure	Cathepsin G	P08311	Humans	Predicted (SEA)	538.95
Click to view 3D structure	Chymotrypsin-like elastase family member 2A	P08419	Sus scrofa	Predicted (SEA)	267.801
Click to view 3D structure	Procathepsin L	P07711	Humans	Predicted (SEA)	1745.07
Click to view 3D structure	Sphingosine-1-phosphate lyase 1	Q8CHN6	Rattus norvegicus	Predicted (SEA)	10.5096
Click to view 3D structure	Procathepsin L	P25975	Bos taurus	Predicted (SEA)	374.377
Click to view 3D structure	Chymase	P23946	Humans	Predicted (SEA)	842.718
Click to view 3D structure	Chymotrypsinogen B	P17538	Humans	Predicted (SEA)	654.945
Click to view 3D structure	Palmitoyltransferase ZDHHC20	Q5W0Z9	Humans	Predicted (SEA)	20.7079
Click to view 3D structure	Histamine oxidase	Q59118	Arthrobacter globiformis	Predicted (SEA)	10.2761
Click to view 3D structure	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 4	Q9Y237	Humans	Predicted (SEA)	94.1976
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	4262.95
Click to view 3D structure	Excitatory amino acid transporter 3	P51907	Rattus norvegicus	Predicted (SEA)	13.5458
Click to view 3D structure	Histidine biosynthesis bifunctional protein HisB	P06987	Escherichia coli O26:H11 str. CFSAN001629	Predicted (SEA)	23.1212
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	4240.84
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	4249.79
Click to view 3D structure	Calpain-1 catalytic subunit	P07384	Humans	Predicted (SEA)	1225.5
Click to view 3D structure	Cruzipain	P25779	Trypanosoma cruzi	Predicted (SEA)	2365.92
Click to view 3D structure	Cathepsin K	P43236	Oryctolagus cuniculus	Predicted (SEA)	867.63
Click to view 3D structure	UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase	Q5HMD9	Staphylococcus epidermidis (strain ATCC 35984 / RP62A)	Predicted (SEA)	50.3684
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	806.829