Cannabis Compound Database: Showing Compound Card for 2-Ethoxyethanol (CDB000504)

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Identification Taxonomy Ontology Physical properties Spectra Protein target Pathways Concentrations Links References enzymes (1) Show 2 proteins XML

Record Information

Version

1.0

Created at

2020-03-19 00:40:38 UTC

Updated at

2020-12-07 19:07:28 UTC

CannabisDB ID

CDB000504

Secondary Accession Numbers

Not Available

Cannabis Compound Identification

Common Name

2-Ethoxyethanol

Description

2-Ethoxyethanol is a diluent in colour additive mixtures for marking food. 2-Ethoxyethanol, is also known by the trademark Cellosolve. It is a primary alcohol and it also 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. 2-Ethoxyethanol is a solvent, widely used 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. 2-Ethoxyethanol is able to dissolve diverse types of chemical compounds, in a wide range of polarities. Hence, it is capable of dissolving oils, resins, grease, waxes, nitrocellulose, and lacquers. Due to this property it has been used as a multi-purpose cleaner and 2-ethoxyethanol is therefore used in products such as varnish removers and degreasing solutions. The industrial production of 2-ethoxyethanol is performed by the reaction of ethylene oxide with ethanol. 2-Ethoxyethanol has also been found in the volatile fraction of Cannabis sativa samples obtained from police seizures (PMID: 26657499 ).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Ethoxyethyl alcohol	ChEBI
2EE	ChEBI
beta-Ethoxyethanol	ChEBI
Cellosolve	ChEBI
Ethylene glycol ethyl ether	ChEBI
Ethylene glycol monoethyl ether	ChEBI
HOCH2CH2OC2H5	ChEBI
Oxitol	ChEBI
b-Ethoxyethanol	Generator
Β-ethoxyethanol	Generator
2-Ethoxy-ethanol	HMDB
2-Ethoxyethanol (cellosolve)	HMDB
Athylenglykol-monoathylather	HMDB
Bikanol e 1	HMDB
Bikanol e1	HMDB
Cellosolve solvent	HMDB
Cellosolve(R)	HMDB
Celosolv	HMDB
Dowanol 8	HMDB
Dowanol ee	HMDB
Ee solvent	HMDB
EGEE	HMDB
Emkanol	HMDB
Eter monoetilico del etilenglicol	HMDB
Ether monoethylique de l'ethylene-glycol	HMDB
Ethoxyethanol	HMDB
Ethyl 2-hydroxyethyl ether	HMDB
Ethyl cellosolve	HMDB
Ethyl ethylene glycol	HMDB
Ethyl glycol	HMDB
Ethyl icinol	HMDB
Ethyl-2-hydroxyethyl ether	HMDB
Ethylene glycol monoethyl ether (egmee)	HMDB
Ethylethylene glycol	HMDB
Etoksyetylowy alkohol	HMDB
ETX	HMDB
Glycol ether ee	HMDB
Glycol ethyl ether	HMDB
Glycol monoethyl ether	HMDB
HSDB 54	HMDB
Hydroxy ether	HMDB
Jeffersol ee	HMDB
Plastiazan 60	HMDB
Poly-solv ee	HMDB
Solvid	HMDB
Solvulose	HMDB
Ethylcellosolve	HMDB

Chemical Formula

C₄H₁₀O₂

Average Molecular Weight

90.12

Monoisotopic Molecular Weight

90.0681

IUPAC Name

2-ethoxyethan-1-ol

Traditional Name

2-ethoxyethanol

CAS Registry Number

110-80-5

SMILES

CCOCCO

InChI Identifier

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

InChI Key

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 )

Ontology

Disposition

Source:

Biological location:

Biofluid and excreta:

Feces

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition

Pharmaceutical industry:

Pharmaceutical

Environmental role:

Air pollutant

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	-70 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1000 mg/mL	Not Available
logP	-0.32	Not Available

Predicted Properties

Property	Value	Source
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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0a7i-9000000000-6f87cf327808624e8902	2014-10-20	View Spectrum
GC-MS	2-Ethoxyethanol , non-derivatized, GC-MS Spectrum	splash10-053r-9000000000-5dc066ff709d1b4ac65f	Spectrum
GC-MS	2-Ethoxyethanol , non-derivatized, GC-MS Spectrum	splash10-001i-9000000000-47b8fcaa1e4d030a151e	Spectrum
GC-MS	2-Ethoxyethanol , non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-c8c2d9fbc9c8dd7db345	Spectrum
GC-MS	2-Ethoxyethanol , non-derivatized, GC-MS Spectrum	splash10-053r-9000000000-e5c5aa3dd9523944247f	Spectrum
GC-MS	2-Ethoxyethanol , non-derivatized, GC-MS Spectrum	splash10-001i-9000000000-7964f37f6fd567c3ec16	Spectrum
GC-MS	2-Ethoxyethanol , non-derivatized, GC-MS Spectrum	splash10-053r-9000000000-5dc066ff709d1b4ac65f	Spectrum
GC-MS	2-Ethoxyethanol , non-derivatized, GC-MS Spectrum	splash10-001i-9000000000-47b8fcaa1e4d030a151e	Spectrum
GC-MS	2-Ethoxyethanol , non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-c8c2d9fbc9c8dd7db345	Spectrum
GC-MS	2-Ethoxyethanol , non-derivatized, GC-MS Spectrum	splash10-053r-9000000000-e5c5aa3dd9523944247f	Spectrum
GC-MS	2-Ethoxyethanol , non-derivatized, GC-MS Spectrum	splash10-001i-9000000000-7964f37f6fd567c3ec16	Spectrum
Predicted GC-MS	2-Ethoxyethanol , non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-005a-9000000000-6e3b452bbca9f2a7af82	Spectrum
Predicted GC-MS	2-Ethoxyethanol , 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0g6r-9400000000-e4a0d7e0aa765185135f	Spectrum
Predicted GC-MS	2-Ethoxyethanol , non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - QTOF 4V, positive	splash10-006t-9000000000-f73c1d5242c0aef7d432	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 5V, positive	splash10-006t-9000000000-19b8f62413a7d3b11b5e	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 7V, positive	splash10-0002-9000000000-d1307c67fccce5256585	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 10V, positive	splash10-0002-9000000000-620ed1866d42c21986bd	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 15V, positive	splash10-0002-9000000000-6b8651882ffb9f9043fb	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 17V, positive	splash10-0002-9000000000-c91998a1b2f5044cb7f9	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 20V, positive	splash10-0002-9000000000-60ddc40626658f4d10e8	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 23V, positive	splash10-0002-9000000000-4fdfe3e5bb40779449db	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 25V, positive	splash10-0002-9000000000-41a4a97bed7c97824a7d	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 27V, positive	splash10-0002-9000000000-57eba3f99dbb0ffc7be7	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 30V, positive	splash10-0002-9000000000-05a027c481265dfbaf4d	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 33V, positive	splash10-0002-9000000000-3d8bda0325f1b8b478ef	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 35V, positive	splash10-0005-9000000000-727d189c68501d15d642	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 5V, positive	splash10-0002-9000000000-874077494e98f2ca5a70	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 7V, positive	splash10-0002-9000000000-70227a8253ea8e81dc97	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 10V, positive	splash10-0002-9000000000-4ed9d64e99c627f6cf25	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 15V, positive	splash10-0002-9000000000-ba316c4511164b604b72	2020-07-22	View Spectrum
MS/MS	LC-MS/MS Spectrum - QTOF 17V, positive	splash10-0002-9000000000-ba316c4511164b604b72	2020-07-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-4b4ed053128cab59abd9	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0007-9000000000-d06fa0d9e63a37a919c4	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-77bf305865c7403b5853	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-7d70c3f0391d65ca1850	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-ddcf5d6988eccb20911a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0007-9000000000-34681a8a602f97b2fbab	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-9cf170aad2b62e1f5f74	2021-09-24	View Spectrum

NMR

Type	Description	View
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 15.09 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum

Pathways

Not Available

Protein Targets

Enzymes

Protein Name	Gene Name	Locus	Uniprot ID	Details
Alcohol dehydrogenase 1C	ADH1C	4q23	P00326	details

Transporters

Not Available

Metal Bindings

Protein Name	Gene Name	Locus	Uniprot ID	Details
Alcohol dehydrogenase 1C	ADH1C	4q23	P00326	details

Receptors

Not Available

Transcriptional Factors

Not Available

Concentrations Data

Not Available

External Links

HMDB ID

HMDB0031213

DrugBank ID

DB02249

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB003236

KNApSAcK ID

Not Available

Chemspider ID

13836591

KEGG Compound ID

C14687

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

2-Ethoxyethanol

METLIN ID

Not Available

PubChem Compound

8076

PDB ID

ETX

ChEBI ID

46788

References

General References

Rice S, Koziel JA: Characterizing the Smell of Marijuana by Odor Impact of Volatile Compounds: An Application of Simultaneous Chemical and Sensory Analysis. PLoS One. 2015 Dec 10;10(12):e0144160. doi: 10.1371/journal.pone.0144160. eCollection 2015. [PubMed:26657499 ]

Enzymes

Enzyme Details

1. Alcohol dehydrogenase 1C

General function:: Involved in zinc ion binding
Specific function:: Not Available
Gene Name:: ADH1C
Uniprot ID:: P00326
Molecular weight:: 39867.27

Showing Compound Card for 2-Ethoxyethanol (CDB000504)

Structure for CDB000504 (2-Ethoxyethanol )

Enzymes