Bis(2-(2-butoxyethoxy)ethoxy)methane (CED0035253)

Record Information

Version

1.0

Creation Date

2016-05-19 03:18:35 UTC

Update Date

2026-08-19 22:32:01 UTC

SynCED ID

CED0035253

Secondary Accession Numbers

CHEM010209

Identification

Common Name

Bis(2-(2-butoxyethoxy)ethoxy)methane

Class

Small Molecule

Description

Bis(2-(2-butoxyethoxy)ethoxy)methane is an organic compound with the formula C17H36O6 and an average molecular weight of 336.47 g/mol. Bis(2-(2-butoxyethoxy)ethoxy)methane belongs to the ethers, a subclass of organooxygen compounds within the organic compounds. This substance has been identified in or released from seven recorded sources. These sources include drinking water and water supply, specifically drinking water. Additionally, it is associated with electrical and electronic equipment, including power cables, superconducting magnets, superconducting coils, electrodes, fixed capacitors and their manufacture, and conductors or conductive bodies characterised by the conductive materials. The recorded exposure route for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₇H₃₆O₆

Average Molecular Mass

336.469 g/mol

Monoisotopic Mass

336.251 g/mol

CAS Registry Number

143-29-3

IUPAC Name

5,8,11,13,16,19-hexaoxatricosane

Traditional Name

5,8,11,13,16,19-hexaoxatricosane

SMILES

CCCCOCCOCCOCOCCOCCOCCCC

InChI Identifier

InChI=1S/C17H36O6/c1-3-5-7-18-9-11-20-13-15-22-17-23-16-14-21-12-10-19-8-6-4-2/h3-17H2,1-2H3

InChI Key

DKWHHTWSTXZKDW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Acetals

Alternative Parents

Substituents

Dialkyl ether
Acetal
Hydrocarbon derivative
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	0.042 g/L	ALOGPS
logP	1.81	ALOGPS
logP	2.65	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.38 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	90.79 m³·mol⁻¹	ChemAxon
Polarizability	42.27 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	splash10-000i-2509000000-e2e9202dedf54d0b3efb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9611000000-a75dfa60e0ec3fadc4fd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9100000000-248aa60959cbf826a6ed	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-1729000000-1a93b0c4841c49ca5cef	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00dr-6912000000-0f89555599ea6f65a1df	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00xr-9800000000-bf75e1d237cc8e714ecb	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
6373.0 Log mg/kg [3600:11000]	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	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
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
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000521	Fixed Capacitors And Their Manufacture?Fixed capacitors are passive electronic components used to store and release electrical energy, playing a critical role in various circuits.	Electrical & Electronic Equipment	PubChem
CEDs000529	Power Cables?Power cables are used to transmit electrical energy and are typically composed of conductive materials, insulation, and protective coatings.	Electrical & Electronic Equipment	PubChem
CEDs000535	Superconducting Magnets And Superconducting Coils?Superconducting magnets and coils are utilized in various applications that require strong magnetic fields, such as magnetic resonance imaging (MRI) and particle accelerators.	Electrical & Electronic Equipment	PubChem
CEDs000536	Superconductive Or Hyperconductive Conductors Cables Or Transmission Lines?Superconductive or hyperconductive conductors, including cables and transmission lines, are materials that exhibit zero electrical resistance under specific conditions, typically at low temperatures.	Electrical & Electronic Equipment	PubChem
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem
CEDs000642	Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.	Textiles, leather & furnishings	PubChem
CEDs000688	Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.	Building & Construction	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
CEDs000727	Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.	Paper, pulp & fiber products	PubChem
CEDs000735	Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.	Defense & military infrastructure	PubChem
CEDs000737	Chemical Igniters?Chemical igniters are substances or devices designed to initiate combustion in various applications, often found in products like lighters, candles, and certain household cleaning agents.	Household items	PubChem
CEDs000741	Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.	Paper, pulp & fiber products	PubChem
CEDs000742	Leather Tanning?Leather tanning is a process that transforms raw animal hides into durable leather through the application of various chemicals, including chromium salts, aldehydes, and vegetable tannins.	Textiles, leather & furnishings	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	Ceramide glucosyltransferase	O88693	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.275 Low confidence Statistical Significance 5.00e-04 Supporting Reference Compounds 14 E-value 3.89246
Click to view 3D structure	Acylcarnitine hydrolase	Q91WG0	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.323 Statistical Significance 5.40e-04 Supporting Reference Compounds 2 E-value 4.20386
Click to view 3D structure	Non-lysosomal glucosylceramidase	Q9HCG7	Humans	Predicted (SEA)	Prediction Confidence Score 0.258 Applicability Domain 0.275 Low confidence Statistical Significance 7.80e-04 Supporting Reference Compounds 21 E-value 6.07224
Click to view 3D structure	UDP-3-O-acyl-N-acetylglucosamine deacetylase	O67648	Aquifex aeolicus (strain VF5)	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.257 Low confidence Statistical Significance 0.0119 Supporting Reference Compounds 1 E-value 92.3292
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.281 Low confidence Statistical Significance 0.3103 Supporting Reference Compounds 825 E-value 2415.51
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.281 Low confidence Statistical Significance 0.3019 Supporting Reference Compounds 793 E-value 2350.5
Click to view 3D structure	Phospholipase B	Q9P8P2	Cryptococcus neoformans	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.25 Low confidence Statistical Significance 3.80e-04 Supporting Reference Compounds 1 E-value 2.95827
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.257 Low confidence Statistical Significance 0.0354 Supporting Reference Compounds 127 E-value 275.353
Click to view 3D structure	Putative inactive group IIC secretory phospholipase A2	Q5R387	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.244 Low confidence Statistical Significance 0.0023 Supporting Reference Compounds 1 E-value 17.6718
Click to view 3D structure	Sucrase-isomaltase	B5THE3	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.275 Low confidence Statistical Significance 6.80e-04 Supporting Reference Compounds 7 E-value 5.29375
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.323 Statistical Significance 0.0083 Supporting Reference Compounds 40 E-value 64.7706
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.281 Low confidence Statistical Significance 0.6522 Supporting Reference Compounds 1245 E-value 5077.48
Click to view 3D structure	Liver carboxylesterase	Q29550	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.323 Statistical Significance 0.0037 Supporting Reference Compounds 20 E-value 29.1935
Click to view 3D structure	Neutral ceramidase	Q9NR71	Humans	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.232 Low confidence Statistical Significance 0.0051 Supporting Reference Compounds 1 E-value 39.6253
Click to view 3D structure	CG8425-PA [Drosophila melanogaster]	A1ZA98	Drosophila melanogaster	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.323 Statistical Significance 0.0016 Supporting Reference Compounds 4 E-value 12.4559
Click to view 3D structure	Fatty-acid amide hydrolase 1	O08914	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.242 Low confidence Statistical Significance 0.0568 Supporting Reference Compounds 46 E-value 442.573
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.361 Statistical Significance 0.7923 Supporting Reference Compounds 1538 E-value 6168.23
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.276 Low confidence Statistical Significance 0.2659 Supporting Reference Compounds 332 E-value 2069.85
Click to view 3D structure	Lysosomal alpha-glucosidase	P70699	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.22 Applicability Domain 0.275 Low confidence Statistical Significance 9.40e-04 Supporting Reference Compounds 7 E-value 7.31783
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	Prediction Confidence Score 0.219 Applicability Domain 0.278 Low confidence Statistical Significance 0.0156 Supporting Reference Compounds 21 E-value 121.133
Click to view 3D structure	Lysophosphatidic acid receptor 2	Q9HBW0	Humans	Predicted (SEA)	Prediction Confidence Score 0.219 Applicability Domain 0.278 Low confidence Statistical Significance 0.0103 Supporting Reference Compounds 30 E-value 79.9511
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.233 Low confidence Statistical Significance 0.2378 Supporting Reference Compounds 106 E-value 1851.02
Click to view 3D structure	Juvenile hormone esterase	Q9GPG0	Manduca sexta	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.233 Low confidence Statistical Significance 0.0026 Supporting Reference Compounds 2 E-value 20.2408
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	Prediction Confidence Score 0.216 Applicability Domain 0.233 Low confidence Statistical Significance 0.0488 Supporting Reference Compounds 55 E-value 380.293
Click to view 3D structure	Lysosomal acid glucosylceramidase	P04062	Humans	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.275 Low confidence Statistical Significance 0.0063 Supporting Reference Compounds 35 E-value 49.2007