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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:41:39 UTC
Update Date2018-05-20 00:12:26 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
Thumb
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
EthylcellosolveMeSH
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
DescriptionThis compound 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-053r-9000000000-5dc066ff709d1b4ac65fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-47b8fcaa1e4d030a151eView in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0006-9000000000-c8c2d9fbc9c8dd7db345View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-053r-9000000000-e5c5aa3dd9523944247fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-7964f37f6fd567c3ec16View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-053r-9000000000-5dc066ff709d1b4ac65fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-47b8fcaa1e4d030a151eView in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0006-9000000000-c8c2d9fbc9c8dd7db345View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-053r-9000000000-e5c5aa3dd9523944247fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-001i-9000000000-7964f37f6fd567c3ec16View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-005a-9000000000-6e3b452bbca9f2a7af82View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0g6r-9400000000-e4a0d7e0aa765185135fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-4b4ed053128cab59abd9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0007-9000000000-d06fa0d9e63a37a919c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-77bf305865c7403b5853View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-7d70c3f0391d65ca1850View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-ddcf5d6988eccb20911aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0007-9000000000-34681a8a602f97b2fbabView in MoNA
MSMass Spectrum (Electron Ionization)splash10-0a7i-9000000000-6f87cf327808624e8902View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Campylobacter jejuni infection
details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB02249
Phenol Explorer Compound IDNot Available
FoodDB 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
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 ]