1-(2-Ethyl-butyl)-cyclohexanecarboxylic acid (CED0167218)

Record Information

Version

1.0

Creation Date

2016-06-03 10:37:27 UTC

Update Date

2026-08-19 02:51:51 UTC

SynCED ID

CED0167218

Secondary Accession Numbers

CHEM043129

Identification

Common Name

1-(2-Ethyl-butyl)-cyclohexanecarboxylic acid

Class

Small Molecule

Description

1-(2-Ethyl-butyl)-cyclohexanecarboxylic acid belongs to the fatty acids and conjugates, a subclass of fatty acyls within the organic compounds. This compound has the formula C13H24O2 and an average molecular weight of 212.33 g/mol. It is found in or released from one recorded source, which is drinking water and water supply. The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(2-Ethylbutyl)cyclohexanecarboxylate	Generator
1-(2-Ethylbutyl)cyclohexane-1-carboxylate	Generator

Chemical Formula

C₁₃H₂₄O₂

Average Molecular Mass

212.333 g/mol

Monoisotopic Mass

212.178 g/mol

CAS Registry Number

381209-09-2

IUPAC Name

1-(2-ethylbutyl)cyclohexane-1-carboxylic acid

Traditional Name

1-(2-ethylbutyl)cyclohexane-1-carboxylic acid

SMILES

CCC(CC)CC1(CCCCC1)C(O)=O

InChI Identifier

InChI=1S/C13H24O2/c1-3-11(4-2)10-13(12(14)15)8-6-5-7-9-13/h11H,3-10H2,1-2H3,(H,14,15)

InChI Key

XRKJBJLXKLOLKS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Branched fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic 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	0.022 g/L	ALOGPS
logP	4.28	ALOGPS
logP	4.51	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	5.06	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	61.3 m³·mol⁻¹	ChemAxon
Polarizability	25.15 Å³	ChemAxon
Number of Rings	1	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	splash10-03dj-1960000000-441786471dc592fed630	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kk-6910000000-9e9599dc7553c8eb5479	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4j-9100000000-c0ff5aeedf394f9b3608	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0490000000-333fd43a5baf1760e4e5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-02t9-2940000000-cb5c9c57ed8ac6be21b5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-9500000000-07f7cad9f691c8727245	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
924.0 Log mg/kg [520:1600]	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
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

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	Neprilysin	P08473	Humans	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.296 Low confidence Statistical Significance 0.0249 Supporting Reference Compounds 51 E-value 194.0
Click to view 3D structure	Endothelin-converting enzyme 1	P42892	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.296 Low confidence Statistical Significance 0.0288 Supporting Reference Compounds 31 E-value 224.517
Click to view 3D structure	Glyceraldehyde-3-phosphate dehydrogenase	P46406	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.244 Low confidence Statistical Significance 3.00e-05 Supporting Reference Compounds 1 E-value 0.233548
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.296 Low confidence Statistical Significance 0.2118 Supporting Reference Compounds 406 E-value 1648.85
Click to view 3D structure	Melanin-concentrating hormone receptor 1	Q8MJ89	Macaca mulatta	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.233 Low confidence Statistical Significance 0.0042 Supporting Reference Compounds 1 E-value 32.7745
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.25 Low confidence Statistical Significance 0.2909 Supporting Reference Compounds 373 E-value 2264.32
Click to view 3D structure	Voltage-dependent calcium channel subunit alpha-2/delta-1	P54290	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.306 Statistical Significance 1.00e-04 Supporting Reference Compounds 2 E-value 0.778492
Click to view 3D structure	Sphingosine 1-phosphate receptor 2	O95136	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.258 Low confidence Statistical Significance 0.0782 Supporting Reference Compounds 79 E-value 608.781
Click to view 3D structure	Neprilysin	P07861	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.296 Low confidence Statistical Significance 0.0667 Supporting Reference Compounds 38 E-value 519.41
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.25 Low confidence Statistical Significance 0.4518 Supporting Reference Compounds 562 E-value 3517.38
Click to view 3D structure	Carnitine palmitoyltransferase 1A	Q9MYX2	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.25 Low confidence Statistical Significance 0.0034 Supporting Reference Compounds 2 E-value 26.4687
Click to view 3D structure	Neprilysin	P08049	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.296 Low confidence Statistical Significance 0.0848 Supporting Reference Compounds 34 E-value 660.161
Click to view 3D structure	Sodium-dependent dopamine transporter	P23977	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.24 Low confidence Statistical Significance 0.2168 Supporting Reference Compounds 203 E-value 1687.93
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.25 Low confidence Statistical Significance 0.5156 Supporting Reference Compounds 385 E-value 4013.83
Click to view 3D structure	Voltage-dependent calcium channel alpha2delta subunit	O77773	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.306 Statistical Significance 7.00e-05 Supporting Reference Compounds 4 E-value 0.544945
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	Prediction Confidence Score 0.21 Applicability Domain 0.233 Low confidence Statistical Significance 0.559 Supporting Reference Compounds 451 E-value 4351.46
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	Prediction Confidence Score 0.208 Applicability Domain 0.233 Low confidence Statistical Significance 0.6462 Supporting Reference Compounds 593 E-value 5030.69
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 0.205 Applicability Domain 0.205 Low confidence Statistical Significance 0.0044 Supporting Reference Compounds 1 E-value 34.5651
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.203 Applicability Domain 0.213 Low confidence Statistical Significance 0.4295 Supporting Reference Compounds 297 E-value 3343.55
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	Prediction Confidence Score 0.203 Applicability Domain 0.25 Low confidence Statistical Significance 0.5625 Supporting Reference Compounds 310 E-value 4378.71
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P08482	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.201 Applicability Domain 0.25 Low confidence Statistical Significance 0.2794 Supporting Reference Compounds 109 E-value 2175.5
Click to view 3D structure	Alpha-1A adrenergic receptor	P43140	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.201 Applicability Domain 0.213 Low confidence Statistical Significance 0.4155 Supporting Reference Compounds 208 E-value 3234.71
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.201 Applicability Domain 0.25 Low confidence Statistical Significance 0.1908 Supporting Reference Compounds 98 E-value 1485.05
Click to view 3D structure	Glutamate--cysteine ligase catalytic subunit	P48506	Humans	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.2 Low confidence Statistical Significance 0.0018 Supporting Reference Compounds 1 E-value 13.935
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q9R0C9	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.199 Applicability Domain 0.241 Low confidence Statistical Significance 0.3537 Supporting Reference Compounds 207 E-value 2753.68