[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-ethylhexanoate (CED0241617)

Record Information

Version

1.0

Creation Date

2026-08-28 03:30:33 UTC

Update Date

2026-08-28 03:30:33 UTC

SynCED ID

CED0241617

Secondary Accession Numbers

CHEM285831

Identification

Common Name

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-ethylhexanoate

Class

Small Molecule

Description

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-ethylhexanoate belongs to the fatty acid esters, a subclass of fatty acyls within the organic compounds. It is classified as a lipid and lipid-like molecule with the chemical formula C13H26O5 and an average molecular weight of 262.34 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₃H₂₆O₅

Average Molecular Mass

Not Available

Monoisotopic Mass

262.178 g/mol

CAS Registry Number

65242-50-4

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CCCCC(CC)C(=O)OCC(CO)(CO)CO

InChI Identifier

InChI=1S/C13H26O5/c1-3-5-6-11(4-2)12(17)18-10-13(7-14,8-15)9-16/h11,14-16H,3-10H2,1-2H3

InChI Key

YNCUWXXRGAOWRU-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
5793.0 Log mg/kg [3300:10000]	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
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	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
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
CEDs000615	Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.	Personal care & cosmetics	PubChem
CEDs000617	Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000618	Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.	Personal care & cosmetics	PubChem
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	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	CAI-1 autoinducer sensor kinase/phosphatase CqsS	Q9KM66	Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.282 Low confidence Statistical Significance 7.40e-04 Supporting Reference Compounds 1 E-value 5.76084
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	Prediction Confidence Score 0.277 Applicability Domain 0.293 Low confidence Statistical Significance 0.0017 Supporting Reference Compounds 40 E-value 13.3122
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 0.277 Applicability Domain 0.277 Low confidence Statistical Significance 7.90e-04 Supporting Reference Compounds 1 E-value 6.15009
Click to view 3D structure	Sphingosine-1-phosphate lyase 1	Q8CHN6	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.275 Low confidence Statistical Significance 2.60e-04 Supporting Reference Compounds 1 E-value 2.02408
Click to view 3D structure	Acylcarnitine hydrolase	Q91WG0	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.293 Low confidence Statistical Significance 4.00e-04 Supporting Reference Compounds 2 E-value 3.11397
Click to view 3D structure	CG8425-PA [Drosophila melanogaster]	A1ZA98	Drosophila melanogaster	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.293 Low confidence Statistical Significance 4.40e-04 Supporting Reference Compounds 4 E-value 3.42537
Click to view 3D structure	Juvenile hormone esterase	Q9GPG0	Manduca sexta	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.289 Low confidence Statistical Significance 5.40e-04 Supporting Reference Compounds 2 E-value 4.20386
Click to view 3D structure	Liver carboxylesterase	Q29550	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.293 Low confidence Statistical Significance 8.30e-04 Supporting Reference Compounds 20 E-value 6.46149
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.289 Low confidence Statistical Significance 0.006 Supporting Reference Compounds 55 E-value 46.9431
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.289 Low confidence Statistical Significance 0.038 Supporting Reference Compounds 106 E-value 295.516
Click to view 3D structure	Peptide deformylase	Q9JN24	Escherichia coli	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.283 Low confidence Statistical Significance 0.002 Supporting Reference Compounds 10 E-value 15.6477
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.289 Low confidence Statistical Significance 0.0469 Supporting Reference Compounds 102 E-value 365.502
Click to view 3D structure	Liver carboxylesterase B-1	Q63010	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.256 Low confidence Statistical Significance 5.20e-04 Supporting Reference Compounds 6 E-value 4.04816
Click to view 3D structure	Cathepsin G	P08311	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.298 Low confidence Statistical Significance 0.0336 Supporting Reference Compounds 55 E-value 261.807
Click to view 3D structure	Chymotrypsin-like elastase family member 2A	P08419	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.298 Low confidence Statistical Significance 0.015 Supporting Reference Compounds 23 E-value 116.696
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.282 Low confidence Statistical Significance 0.0666 Supporting Reference Compounds 89 E-value 518.398
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.25 Low confidence Statistical Significance 0.1023 Supporting Reference Compounds 127 E-value 796.787
Click to view 3D structure	Interstitial collagenase	P03956	Humans	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.283 Low confidence Statistical Significance 0.1513 Supporting Reference Compounds 258 E-value 1177.94
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.28 Low confidence Statistical Significance 0.0308 Supporting Reference Compounds 83 E-value 239.853
Click to view 3D structure	Glutamate--cysteine ligase catalytic subunit	P48506	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.239 Low confidence Statistical Significance 8.50e-04 Supporting Reference Compounds 1 E-value 6.61718
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.25 Low confidence Statistical Significance 0.0064 Supporting Reference Compounds 21 E-value 50.1349
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.25 Low confidence Statistical Significance 0.0925 Supporting Reference Compounds 197 E-value 719.95
Click to view 3D structure	Putative inactive group IIC secretory phospholipase A2	Q5R387	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.235 Low confidence Statistical Significance 0.0028 Supporting Reference Compounds 1 E-value 21.7199
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.25 Low confidence Statistical Significance 0.1999 Supporting Reference Compounds 192 E-value 1556.44
Click to view 3D structure	Peptide deformylase, mitochondrial	Q9HBH1	Humans	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.283 Low confidence Statistical Significance 6.20e-04 Supporting Reference Compounds 5 E-value 4.82665