T3DB: 2-Ethoxyethanol

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Gene Regulation Targets (1)XML

Targets (1)

Record Information

Version

2.0

Creation Date

2014-09-16 17:09:04 UTC

Update Date

2014-12-24 20:27:00 UTC

Accession Number

T3D4943

Identification

Common Name

2-Ethoxyethanol

Class

Small Molecule

Description

2-Ethoxyethanol is a diluent in colour additive mixtures for marking food. 2-Ethoxyethanol, also known by the trademark Cellosolve or ethyl cellosolve, is a solvent used widely in commercial and industrial applications. It is a clear, colorless, nearly odorless liquid that is miscible with water, ethanol, diethyl ether, acetone, and ethyl acetate. As with other glycol ethers, 2-ethoxyethanol has the useful property of being able to dissolve chemically diverse compounds. It will dissolve oils, resins, grease, waxes, nitrocellulose, and lacquers. This is an ideal property as a multi-purpose cleaner and therefore 2-ethoxyethanol is used in products such as varnish removers and degreasing solutions. 2-Ethoxyethanol belongs to the family of Primary Alcohols. These are compounds comprising the primary alcohol functional group, with the general strucuture RCOH (R=alkyl, aryl).

Compound Type

Ether
Food Additive
Food Toxin
Household Toxin
Industrial/Workplace Toxin
Metabolite
Organic Compound
Pollutant
Solvent
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym
2-Ethoxy-Ethanol
2-Ethoxyethanol (cellosolve)
2-Ethoxyethyl alcohol
Athylenglykol-monoathylather
beta-Ethoxyethanol
Bikanol E 1
Bikanol E1
Cellosolve
Cellosolve solvent
Cellosolve(R)
Celosolv
Dowanol 8
Dowanol ee
Ee solvent
EGEE
Emkanol
Eter monoetilico del etilenglicol
Ether monoethylique de L'ethylene-glycol
Ethoxyethanol
Ethyl 2-hydroxyethyl ether
Ethyl cellosolve
Ethyl ethylene glycol
Ethyl glycol
Ethyl icinol
Ethyl-2-hydroxyethyl ether
Ethylene glycol ethyl ether
Ethylene glycol monoethyl ether
Ethylene glycol monoethyl ether (egmee)
Ethylethylene glycol
Etoksyetylowy alkohol
ETX
Glycol ether ee
Glycol ethyl ether
Glycol monoethyl ether
HOCH2CH2OC2H5
HSDB 54
Hydroxy ether
Jeffersol ee
Oxitol
Plastiazan 60
Poly-solv ee
Solvid
Solvulose

Chemical Formula

C₄H₁₀O₂

Average Molecular Mass

90.121 g/mol

Monoisotopic Mass

90.068 g/mol

CAS Registry Number

110-80-5

IUPAC Name

2-ethoxyethan-1-ol

Traditional Name

2-ethoxyethanol

SMILES

CCOCCO

InChI Identifier

InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3

InChI Key

InChIKey=ZNQVEEAIQZEUHB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Dialkyl ethers

Alternative Parents

Substituents

Dialkyl ether
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

primary alcohol (CHEBI:46788 )
hydroxyether (CHEBI:46788 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Cytoplasm
Extracellular

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Liquid

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	-70°C
Boiling Point	135°C
Solubility	1E+006 mg/L
LogP	-0.32

Predicted Properties

Property	Value	Source
Water Solubility	585 g/L	ALOGPS
logP	-0.28	ALOGPS
logP	-0.21	ChemAxon
logS	0.81	ALOGPS
pKa (Strongest Acidic)	15.12	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	24.05 m³·mol⁻¹	ChemAxon
Polarizability	10.27 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-053r-9000000000-5dc066ff709d1b4ac65f	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9000000000-47b8fcaa1e4d030a151e	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0006-9000000000-c8c2d9fbc9c8dd7db345	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-053r-9000000000-e5c5aa3dd9523944247f	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9000000000-7964f37f6fd567c3ec16	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-053r-9000000000-5dc066ff709d1b4ac65f	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9000000000-47b8fcaa1e4d030a151e	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0006-9000000000-c8c2d9fbc9c8dd7db345	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-053r-9000000000-e5c5aa3dd9523944247f	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9000000000-7964f37f6fd567c3ec16	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-005a-9000000000-6e3b452bbca9f2a7af82	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0g6r-9400000000-e4a0d7e0aa765185135f	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 4V, positive	splash10-006t-9000000000-f73c1d5242c0aef7d432	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 5V, positive	splash10-006t-9000000000-19b8f62413a7d3b11b5e	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 7V, positive	splash10-0002-9000000000-d1307c67fccce5256585	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 10V, positive	splash10-0002-9000000000-620ed1866d42c21986bd	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 15V, positive	splash10-0002-9000000000-6b8651882ffb9f9043fb	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 17V, positive	splash10-0002-9000000000-c91998a1b2f5044cb7f9	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 20V, positive	splash10-0002-9000000000-60ddc40626658f4d10e8	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 23V, positive	splash10-0002-9000000000-4fdfe3e5bb40779449db	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 25V, positive	splash10-0002-9000000000-41a4a97bed7c97824a7d	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 27V, positive	splash10-0002-9000000000-57eba3f99dbb0ffc7be7	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 30V, positive	splash10-0002-9000000000-05a027c481265dfbaf4d	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 33V, positive	splash10-0002-9000000000-3d8bda0325f1b8b478ef	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 35V, positive	splash10-0005-9000000000-727d189c68501d15d642	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 5V, positive	splash10-0002-9000000000-874077494e98f2ca5a70	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 7V, positive	splash10-0002-9000000000-70227a8253ea8e81dc97	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 10V, positive	splash10-0002-9000000000-4ed9d64e99c627f6cf25	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 15V, positive	splash10-0002-9000000000-ba316c4511164b604b72	2020-07-22	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - QTOF 17V, positive	splash10-0002-9000000000-ba316c4511164b604b72	2020-07-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-4b4ed053128cab59abd9	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0007-9000000000-d06fa0d9e63a37a919c4	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-77bf305865c7403b5853	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-7d70c3f0391d65ca1850	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-ddcf5d6988eccb20911a	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0007-9000000000-34681a8a602f97b2fbab	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-9cf170aad2b62e1f5f74	2021-09-24	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a7i-9000000000-6f87cf327808624e8902	2014-10-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)	Not Available	2014-10-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 15.09 MHz, CDCl₃, experimental)	Not Available	2014-10-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	2021-09-25	View Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

No indication of carcinogenicity to humans (not listed by IARC).

Uses/Sources

2-Ethoxyethanol, also known by the trademark Cellosolve or ethyl cellosolve, is a solvent used widely in commercial and industrial applications. This is an ideal property as a multi-purpose cleaner and therefore 2-ethoxyethanol is used in products such as varnish removers and degreasing solutions.

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

External Links

DrugBank ID

DB02249

HMDB ID

HMDB31213

PubChem Compound ID

8076

ChEMBL ID

Not Available

ChemSpider ID

13836591

KEGG ID

C14687

UniProt ID

Not Available

OMIM ID

ChEBI ID

46788

BioCyc ID

Not Available

CTD ID

Not Available

Stitch ID

Not Available

PDB ID

ETX

ACToR ID

Not Available

Wikipedia Link

2-Ethoxyethanol

References

Synthesis Reference

Not Available

MSDS

Link

General References

Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

Gene Regulation

Up-Regulated Genes

Not Available

Down-Regulated Genes

Not Available

Targets

Target Details

1. Alcohol dehydrogenase 1C

General Function:: Zinc ion binding
Specific Function:: Not Available
Gene Name:: ADH1C
Uniprot ID:: P00326
Molecular Weight:: 39867.27 Da

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [17016423 ]
Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [10592235 ]

2-Ethoxyethanol (T3D4943)

Structure for T3D4943: 2-Ethoxyethanol

Targets

References