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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:41:39 UTC
Update Date2019-07-23 06:08:16 UTC
HMDB IDHMDB0031213
Secondary Accession Numbers
  • HMDB31213
Metabolite Identification
Common Name2-Ethoxyethanol
Description2-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
Structure
Data?1563862096
Synonyms
ValueSource
2-Ethoxyethyl alcoholChEBI
2EEChEBI
beta-EthoxyethanolChEBI
CellosolveChEBI
Ethylene glycol ethyl etherChEBI
Ethylene glycol monoethyl etherChEBI
HOCH2CH2OC2H5ChEBI
OxitolChEBI
b-EthoxyethanolGenerator
Β-ethoxyethanolGenerator
2-Ethoxy-ethanolHMDB
2-Ethoxyethanol (cellosolve)HMDB
Athylenglykol-monoathylatherHMDB
Bikanol e 1HMDB
Bikanol e1HMDB
Cellosolve solventHMDB
Cellosolve(R)HMDB
CelosolvHMDB
Dowanol 8HMDB
Dowanol eeHMDB
Ee solventHMDB
EGEEHMDB
EmkanolHMDB
Eter monoetilico del etilenglicolHMDB
Ether monoethylique de l'ethylene-glycolHMDB
EthoxyethanolHMDB
Ethyl 2-hydroxyethyl etherHMDB
Ethyl cellosolveHMDB
Ethyl ethylene glycolHMDB
Ethyl glycolHMDB
Ethyl icinolHMDB
Ethyl-2-hydroxyethyl etherHMDB
Ethylene glycol monoethyl ether (egmee)HMDB
Ethylethylene glycolHMDB
Etoksyetylowy alkoholHMDB
ETXHMDB
Glycol ether eeHMDB
Glycol ethyl etherHMDB
Glycol monoethyl etherHMDB
HSDB 54HMDB
Hydroxy etherHMDB
Jeffersol eeHMDB
Plastiazan 60HMDB
Poly-solv eeHMDB
SolvidHMDB
SolvuloseHMDB
EthylcellosolveHMDB
Chemical FormulaC4H10O2
Average Molecular Weight90.121
Monoisotopic Molecular Weight90.068079564
IUPAC Name2-ethoxyethan-1-ol
Traditional Name2-ethoxyethanol
CAS Registry Number110-80-5
SMILES
CCOCCO
InChI Identifier
InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3
InChI KeyZNQVEEAIQZEUHB-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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentDialkyl ethers
Alternative Parents
Substituents
  • Dialkyl ether
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Environmental role:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-70 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000 mg/mLNot Available
LogP-0.32Not Available
Predicted Properties
PropertyValueSource
Water Solubility585 g/LALOGPS
logP-0.28ALOGPS
logP-0.21ChemAxon
logS0.81ALOGPS
pKa (Strongest Acidic)15.12ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity24.05 m³·mol⁻¹ChemAxon
Polarizability10.27 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra

GC-MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-053r-9000000000-5dc066ff709d1b4ac65f2017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-47b8fcaa1e4d030a151e2017-09-12View Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0006-9000000000-c8c2d9fbc9c8dd7db3452017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-053r-9000000000-e5c5aa3dd9523944247f2017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-7964f37f6fd567c3ec162017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-053r-9000000000-5dc066ff709d1b4ac65f2018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-47b8fcaa1e4d030a151e2018-05-18View Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0006-9000000000-c8c2d9fbc9c8dd7db3452018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-053r-9000000000-e5c5aa3dd9523944247f2018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-7964f37f6fd567c3ec162018-05-18View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-005a-9000000000-6e3b452bbca9f2a7af822017-09-01View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0g6r-9400000000-e4a0d7e0aa765185135f2017-10-06View Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a7i-9000000000-6f87cf327808624e89022014-10-20View Spectrum

LC-MS/MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - QTOF 4V, positivesplash10-006t-9000000000-f73c1d5242c0aef7d4322020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 5V, positivesplash10-006t-9000000000-19b8f62413a7d3b11b5e2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 7V, positivesplash10-0002-9000000000-d1307c67fccce52565852020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 10V, positivesplash10-0002-9000000000-620ed1866d42c21986bd2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 15V, positivesplash10-0002-9000000000-6b8651882ffb9f9043fb2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 17V, positivesplash10-0002-9000000000-c91998a1b2f5044cb7f92020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 20V, positivesplash10-0002-9000000000-60ddc40626658f4d10e82020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 23V, positivesplash10-0002-9000000000-4fdfe3e5bb40779449db2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 25V, positivesplash10-0002-9000000000-41a4a97bed7c97824a7d2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 27V, positivesplash10-0002-9000000000-57eba3f99dbb0ffc7be72020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 30V, positivesplash10-0002-9000000000-05a027c481265dfbaf4d2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 33V, positivesplash10-0002-9000000000-3d8bda0325f1b8b478ef2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 35V, positivesplash10-0005-9000000000-727d189c68501d15d6422020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 5V, positivesplash10-0002-9000000000-874077494e98f2ca5a702020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 7V, positivesplash10-0002-9000000000-70227a8253ea8e81dc972020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 10V, positivesplash10-0002-9000000000-4ed9d64e99c627f6cf252020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 15V, positivesplash10-0002-9000000000-ba316c4511164b604b722020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - QTOF 17V, positivesplash10-0002-9000000000-ba316c4511164b604b722020-07-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-4b4ed053128cab59abd92016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0007-9000000000-d06fa0d9e63a37a919c42016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-77bf305865c7403b58532016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-7d70c3f0391d65ca18502016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-ddcf5d6988eccb20911a2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0007-9000000000-34681a8a602f97b2fbab2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-9cf170aad2b62e1f5f742021-09-08View Spectrum

NMR

Spectrum TypeDescriptionDeposition DateView
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)2014-10-20View Spectrum
1D NMR13C NMR Spectrum (1D, 15.09 MHz, CDCl3, experimental)2014-10-20View Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection
details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB02249
Phenol Explorer Compound IDNot Available
FooDB IDFDB003236
KNApSAcK IDNot Available
Chemspider ID13836591
KEGG Compound IDC14687
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Ethoxyethanol
METLIN IDNot Available
PubChem Compound8076
PDB IDETX
ChEBI ID46788
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

General function:
Involved in zinc ion binding
Specific function:
Not Available
Gene Name:
ADH1C
Uniprot ID:
P00326
Molecular weight:
39867.27
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
  2. 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. [PubMed:17016423 ]
  3. 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. [PubMed:10592235 ]