Neodecanoic acid, oxiranylmethyl ester (CED0175928)

Record Information

Version

1.0

Creation Date

2016-05-19 03:38:12 UTC

Update Date

2026-03-26 22:29:53 UTC

SynCED ID

CED0175928

Secondary Accession Numbers

CHEM011404

Identification

Common Name

Neodecanoic acid, oxiranylmethyl ester

Class

Small Molecule

Description

Neodecanoic acid, oxiranylmethyl ester belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. This lipid and lipid-like molecule has the chemical formula C13H24O3 and an average molecular weight of 228.33 g/mol. In industrial applications, the compound is used as a solvent. It has been recorded in drinking water and water supply sources, with oral exposure being the recorded route of exposure.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(Oxiran-2-yl)methyl 2-ethyl-2,5-dimethylhexanoic acid	Generator
Oxiran-2-ylmethyl 2-ethyl-2,5-dimethyl-hexanoic acid	Generator

Chemical Formula

C₁₃H₂₄O₃

Average Molecular Mass

228.332 g/mol

Monoisotopic Mass

228.173 g/mol

CAS Registry Number

26761-45-5

IUPAC Name

(oxiran-2-yl)methyl 2-ethyl-2,5-dimethylhexanoate

Traditional Name

oxiran-2-ylmethyl 2-ethyl-2,5-dimethylhexanoate

SMILES

CCC(C)(CCC(C)C)C(=O)OCC1CO1

InChI Identifier

InChI=1S/C13H24O3/c1-5-13(4,7-6-10(2)3)12(14)16-9-11-8-15-11/h10-11H,5-9H2,1-4H3

InChI Key

DHEHEJGXTUCSQF-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
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	0.078 g/L	ALOGPS
logP	3.5	ALOGPS
logP	3.63	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.83 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	62.81 m³·mol⁻¹	ChemAxon
Polarizability	26.66 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	splash10-0a6r-8690000000-ad82b9a5aa7d9a7337e6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9100000000-bc14192d9e4707e94749	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9100000000-580d9de6d60fd88dca8e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00b9-0960000000-7919882af1717b619020	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05i0-2910000000-8a9b3f8fb94cea17c22e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0adl-4900000000-1c73051e79feb45b5e2b	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
6175.0 Log mg/kg [3500:11000]	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	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
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	Not Available
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	Not Available
CEDs000734	Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.	Building & Construction	Not Available
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	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	Chymotrypsinogen B	P17538	Humans	Predicted (SEA)	Prediction Confidence Score 0.194 Applicability Domain 0.217 Low confidence Statistical Significance 0.1284 Supporting Reference Compounds 25 E-value 999.818
Click to view 3D structure	Pancreatic alpha-amylase	P00689	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.194 Applicability Domain 0.194 Low confidence Statistical Significance 0.0205 Supporting Reference Compounds 2 E-value 159.435
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P08482	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.193 Applicability Domain 0.23 Low confidence Statistical Significance 0.3734 Supporting Reference Compounds 109 E-value 2906.89
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.192 Applicability Domain 0.21 Low confidence Statistical Significance 0.2716 Supporting Reference Compounds 98 E-value 2114.46
Click to view 3D structure	Calpain-1 catalytic subunit	P07384	Humans	Predicted (SEA)	Prediction Confidence Score 0.192 Applicability Domain 0.242 Low confidence Statistical Significance 0.1718 Supporting Reference Compounds 47 E-value 1337.45
Click to view 3D structure	Lysosomal alpha-glucosidase	P10253	Humans	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.213 Low confidence Statistical Significance 0.003 Supporting Reference Compounds 21 E-value 23.6662
Click to view 3D structure	Fatty acid synthase	P49327	Humans	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.239 Low confidence Statistical Significance 0.4896 Supporting Reference Compounds 117 E-value 3811.26
Click to view 3D structure	N-acetylglucosamine-6-phosphate deacetylase	Q9Y303	Humans	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.19 Low confidence Statistical Significance 0.0019 Supporting Reference Compounds 1 E-value 14.5578
Click to view 3D structure	Chymase	P23946	Humans	Predicted (SEA)	Prediction Confidence Score 0.189 Applicability Domain 0.217 Low confidence Statistical Significance 0.2259 Supporting Reference Compounds 35 E-value 1758.54
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	Prediction Confidence Score 0.189 Applicability Domain 0.2 Low confidence Statistical Significance 0.8112 Supporting Reference Compounds 385 E-value 6315.44
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.266 Applicability Domain 0.333 Statistical Significance 0.0277 Supporting Reference Compounds 102 E-value 215.642
Click to view 3D structure	Autotaxin	Q13822	Humans	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.234 Low confidence Statistical Significance 0.0129 Supporting Reference Compounds 40 E-value 100.27
Click to view 3D structure	Diacylglycerol lipase-alpha	Q9Y4D2	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.239 Low confidence Statistical Significance 0.0345 Supporting Reference Compounds 35 E-value 268.58
Click to view 3D structure	HTH-type quorum-sensing regulator RhlR	P54292	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.228 Low confidence Statistical Significance 0.0011 Supporting Reference Compounds 1 E-value 8.25202
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q8K5E0	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.234 Low confidence Statistical Significance 9.00e-04 Supporting Reference Compounds 4 E-value 7.00643
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	Prediction Confidence Score 0.219 Applicability Domain 0.239 Low confidence Statistical Significance 0.3166 Supporting Reference Compounds 200 E-value 2464.71
Click to view 3D structure	Lysophosphatidic acid receptor 2	Q9HBW0	Humans	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.234 Low confidence Statistical Significance 0.0116 Supporting Reference Compounds 30 E-value 90.6165
Click to view 3D structure	Cathepsin G	P08311	Humans	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.242 Low confidence Statistical Significance 0.0927 Supporting Reference Compounds 55 E-value 722.052
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.239 Low confidence Statistical Significance 0.3656 Supporting Reference Compounds 175 E-value 2845.86
Click to view 3D structure	Glutathione S-transferase theta-1	Q01579	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.21 Applicability Domain 0.21 Low confidence Statistical Significance 0.0078 Supporting Reference Compounds 1 E-value 60.9559
Click to view 3D structure	Protein kinase C delta type	Q05655	Humans	Predicted (SEA)	Prediction Confidence Score 0.204 Applicability Domain 0.224 Low confidence Statistical Significance 0.768 Supporting Reference Compounds 681 E-value 5979.05
Click to view 3D structure	Protein kinase C alpha type	P17252	Humans	Predicted (SEA)	Prediction Confidence Score 0.201 Applicability Domain 0.224 Low confidence Statistical Significance 0.5114 Supporting Reference Compounds 258 E-value 3981.6
Click to view 3D structure	Chymotrypsin-like elastase family member 2A	P08419	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.197 Applicability Domain 0.217 Low confidence Statistical Significance 0.0814 Supporting Reference Compounds 23 E-value 633.615
Click to view 3D structure	UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase	Q5HMD9	Staphylococcus epidermidis (strain ATCC 35984 / RP62A)	Predicted (SEA)	Prediction Confidence Score 0.196 Applicability Domain 0.196 Low confidence Statistical Significance 0.0053 Supporting Reference Compounds 1 E-value 41.3379
Click to view 3D structure	Protein kinase C epsilon type	Q02156	Humans	Predicted (SEA)	Prediction Confidence Score 0.195 Applicability Domain 0.224 Low confidence Statistical Significance 0.5548 Supporting Reference Compounds 189 E-value 4318.76