xi-1-Ethoxy-1-butoxyethane (CED0188380)

Record Information

Version

1.0

Creation Date

2016-05-26 02:25:20 UTC

Update Date

2026-08-24 18:04:18 UTC

SynCED ID

CED0188380

Secondary Accession Numbers

CHEM031142

Identification

Common Name

xi-1-Ethoxy-1-butoxyethane

Class

Small Molecule

Description

xi-1-Ethoxy-1-butoxyethane is an organic oxygen compound with the formula C8H18O2 and an average molecular weight of 146.23 g/mol. xi-1-Ethoxy-1-butoxyethane belongs to the ethers, a subclass of organooxygen compounds within the organic compounds. This substance has been identified as being found in or released from one recorded source: Electrical & Electronic Equipment, specifically Gas Filled Discharge Tubes With Solid Cathode.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₈H₁₈O₂

Average Molecular Mass

146.227 g/mol

Monoisotopic Mass

146.131 g/mol

CAS Registry Number

57006-87-8

IUPAC Name

1-butoxy-1-ethoxyethane

Traditional Name

1-butoxy-1-ethoxyethane

SMILES

CCCCOC(C)OCC

InChI Identifier

InChI=1S/C8H18O2/c1-4-6-7-10-8(3)9-5-2/h8H,4-7H2,1-3H3

InChI Key

VULXTAWRXFGMKL-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

Hydrocarbon derivatives

Substituents

Acetal
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

diether (CHEBI:87383 )

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	2.38 g/L	ALOGPS
logP	2.03	ALOGPS
logP	2.1	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	42.33 m³·mol⁻¹	ChemAxon
Polarizability	18.21 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-00di-9100000000-a3752a5622c1b10bacfd	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-6900000000-4ff4ed2a8567992f3a54	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4j-9100000000-8fcbbf1d81919825f2d6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4j-9000000000-3441a941bf3859ec6ec1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-9700000000-6c0d662c6a2208515111	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000j-9100000000-1f45511a7120afe08f83	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-06xw-9000000000-211b7ce97f138de84f02	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0aba-9000000000-f1848a799c93964fb15c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9000000000-f67efce222cd62d43568	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a6u-9000000000-e47329ffc890887a5740	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00dj-9000000000-bada0dcd243a3253d350	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05fs-9000000000-34cfc32e10d38219912d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-06r7-9000000000-ea3a8a86c54b5a5d7498	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
5181.0 Log mg/kg [2900:9200]	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
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
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	Not Available
CEDs000523	Gas Filled Discharge Tubes With Solid Cathode?Gas Filled Discharge Tubes with Solid Cathodes are electrical components that facilitate the flow of current by ionizing gas within a sealed tube.	Electrical & Electronic Equipment	Not Available
CEDs000524	Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.	Electrical & Electronic Equipment	Not Available
CEDs000569	Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.	Household cleaning & consumer products	Not Available
CEDs000580	Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.	Industrial manufacturing & chemical processing	Not Available
CEDs000614	Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.	Personal care & cosmetics	Not Available
CEDs000630	Toys?Toys, particularly those made from synthetic materials such as plastics, can be a source of chemical contamination due to the presence of various additives and compounds used in their production.	Recreation & sports surfaces	Not Available
CEDs000633	Azo Dyes?Azo dyes are synthetic organic compounds characterized by the presence of one or more azo groups (-N=N-), which are widely used for coloring textiles, leather, and furnishings.	Textiles, leather & furnishings	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
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
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	Not Available
CEDs000741	Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.	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	UDP-3-O-acyl-N-acetylglucosamine deacetylase	O67648	Aquifex aeolicus (strain VF5)	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.27 Low confidence Statistical Significance 0.0087 Supporting Reference Compounds 1 E-value 67.9624
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.257 Low confidence Statistical Significance 0.5516 Supporting Reference Compounds 825 E-value 4293.93
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.257 Low confidence Statistical Significance 0.5298 Supporting Reference Compounds 793 E-value 4124.45
Click to view 3D structure	Fatty-acid amide hydrolase 1	O08914	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.294 Low confidence Statistical Significance 0.0458 Supporting Reference Compounds 46 E-value 356.394
Click to view 3D structure	All-trans-retinol dehydrogenase [NAD(+)] ADH7	P40394	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.233 Low confidence Statistical Significance 0.0015 Supporting Reference Compounds 1 E-value 11.7552
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.237 Low confidence Statistical Significance 0.0667 Supporting Reference Compounds 127 E-value 519.099
Click to view 3D structure	Monoglyceride lipase	O35678	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.294 Low confidence Statistical Significance 0.0344 Supporting Reference Compounds 34 E-value 267.568
Click to view 3D structure	Phospholipase B	Q9P8P2	Cryptococcus neoformans	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.222 Low confidence Statistical Significance 8.70e-04 Supporting Reference Compounds 1 E-value 6.77288
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 3	Q8K424	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.217 Low confidence Statistical Significance 0.0332 Supporting Reference Compounds 1 E-value 258.459
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.257 Low confidence Statistical Significance 0.8475 Supporting Reference Compounds 1245 E-value 6597.41
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.294 Low confidence Statistical Significance 0.1015 Supporting Reference Compounds 83 E-value 790.481
Click to view 3D structure	1-deoxy-D-xylulose-5-phosphate synthase	B7UJP3	Escherichia coli O127:H6 (strain E2348/69 / EPEC)	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.273 Low confidence Statistical Significance 7.30e-04 Supporting Reference Compounds 2 E-value 5.68299
Click to view 3D structure	Cannabinoid receptor 1	P47746	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.211 Applicability Domain 0.294 Low confidence Statistical Significance 0.0465 Supporting Reference Compounds 42 E-value 362.155
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	Prediction Confidence Score 0.206 Applicability Domain 0.25 Low confidence Statistical Significance 0.027 Supporting Reference Compounds 21 E-value 210.193
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 0.206 Applicability Domain 0.206 Low confidence Statistical Significance 0.0044 Supporting Reference Compounds 1 E-value 34.4872
Click to view 3D structure	Lysophosphatidic acid receptor 2	Q9HBW0	Humans	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.25 Low confidence Statistical Significance 0.0256 Supporting Reference Compounds 30 E-value 199.605
Click to view 3D structure	Non-lysosomal glucosylceramidase	Q69ZF3	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.205 Low confidence Statistical Significance 8.60e-04 Supporting Reference Compounds 1 E-value 6.69503
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.257 Low confidence Statistical Significance 0.9005 Supporting Reference Compounds 1130 E-value 7010.71
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.25 Low confidence Statistical Significance 0.4381 Supporting Reference Compounds 332 E-value 3410.89
Click to view 3D structure	Phospholipase A2, membrane associated	P14555	Humans	Predicted (SEA)	Prediction Confidence Score 0.203 Applicability Domain 0.222 Low confidence Statistical Significance 0.1171 Supporting Reference Compounds 49 E-value 911.926
Click to view 3D structure	Non-lysosomal glucosylceramidase	Q9HCG7	Humans	Predicted (SEA)	Prediction Confidence Score 0.202 Applicability Domain 0.205 Low confidence Statistical Significance 0.0046 Supporting Reference Compounds 21 E-value 35.8106
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.201 Applicability Domain 0.25 Low confidence Statistical Significance 0.4125 Supporting Reference Compounds 242 E-value 3210.97
Click to view 3D structure	Sucrase-isomaltase	B5THE3	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.205 Low confidence Statistical Significance 0.002 Supporting Reference Compounds 7 E-value 15.6477
Click to view 3D structure	Phospholipase A2 group V	P39877	Humans	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.222 Low confidence Statistical Significance 0.0515 Supporting Reference Compounds 19 E-value 401.235
Click to view 3D structure	Putative inactive group IIC secretory phospholipase A2	Q5R387	Humans	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.2 Low confidence Statistical Significance 0.0078 Supporting Reference Compounds 1 E-value 61.0338