Showing Compound Card for 2-Butoxyethanol (CDB000501)

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Record Information
Version1.0
Created at2020-03-19 00:40:27 UTC
Updated at2020-11-18 16:35:13 UTC
CannabisDB IDCDB000501
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-Butoxyethanol
Description2-Butoxyethanol, also known as butylcellosolve or 3-oxa-1-heptanol, 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-Butoxyethanol is used in food processing as a processing aid, sanitizer, and solvent. 2-Butoxyethanol is an organic solvent with the formula C6H14O2. It is a colorless liquid with a sweet, ether-like odour. It is a butyl ether of ethylene glycol but should not be confused with it. The main use of 2-butoxyethanol is as a solvent in paints and surface coatings, followed by cleaning products and inks. Other products which contain 2-butoxyethanol include acrylic resin formulations, asphalt release agents, firefighting foam, leather protectors, oil spill dispersants, bowling pin and lane degreaser, and photographic strip solutions. 2-Butoxyethanol is a primary ingredient of various whiteboard cleaners, liquid soaps, cosmetics, dry cleaning solutions, lacquers, varnishes, herbicides, and latex paints. 2-Butoxyethanol has also been found in the volatile fraction of Cannabis sativa (PMID: 26657499 ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Hydroxyethyl N-butyl etherChEBI
3-Oxa-1-heptanolChEBI
BuOCH2ch2ohChEBI
ButoxyethanolChEBI
Butyl cellosolveChEBI
Butyl glycolChEBI
Butyl oxitolChEBI
Ethylene glycol butyl etherChEBI
Ethylene glycol mono-N-butyl etherChEBI
Ethylene glycol monobutyl etherChEBI
Glycol butyl etherChEBI
N-ButoxyethanolChEBI
O-Butyl ethylene glycolChEBI
2-Butossi-etanoloHMDB
2-Butoxy ethanolHMDB
2-BUTOXY ethanol (ethylene glycol monobutyl ether)HMDB
2-Butoxy-1-ethanolHMDB
2-Butoxy-aethanolHMDB
2-Butoxy-ethanolHMDB
2-Butoxyethan-1-olHMDB
2-Butoxyethanol (butyl cellosolve)HMDB
2-Butoxyethanol (ethylene glycol monobutyl ether)HMDB
2-N-Butoxy-1-ethanolHMDB
2-N-ButoxyethanolHMDB
beta-ButoxyethanolHMDB
BUCSHMDB
Butoksyetylowy alkoholHMDB
ButyglycolHMDB
Butyl 2-hydroxyethyl etherHMDB
Butyl cellu-solHMDB
Butyl icinolHMDB
Butyl monoether glycolHMDB
ButylcellosolveHMDB
ButylcelosolvHMDB
ButylglycolHMDB
ButyloxitolHMDB
Chimec NRHMDB
Dowanol ebHMDB
Eb solventHMDB
EGBEHMDB
EgmbeHMDB
Ek tasolve eb solventHMDB
Ektasolve ebHMDB
Ektasolve eb solventHMDB
Eter monobutilico del etilenglicolHMDB
Ether alcoholHMDB
Ether monobutylique de l'ethyleneglycolHMDB
Ethylene glycol mono butyl etherHMDB
Ethylene glycol monobutyl ether (egbe)(2-butoxyet)HMDB
Ethylene glycol N-butyl etherHMDB
Ethylene glycol, monobutyl etherHMDB
Ethyleneglycol monobutyl etherHMDB
g Lycol ether ebHMDB
Gafcol ebHMDB
Glycol ether ebHMDB
Glycol ether eb acetateHMDB
Glycol monobutyl etherHMDB
Jeffersol ebHMDB
Minex BDHHMDB
Monobutyl ether OF ethylene glycolHMDB
Monobutyl ethylene glycol etherHMDB
Monobutyl glycol etherHMDB
N-Butoxyethanol sodium saltHMDB
N-Butyl cellosolveHMDB
Poly-solv ebHMDB
Chemical FormulaC6H14O2
Average Molecular Weight118.17
Monoisotopic Molecular Weight118.0994
IUPAC Name2-butoxyethan-1-ol
Traditional Namebutoxyethanol
CAS Registry Number111-76-2
SMILES
CCCCOCCO
InChI Identifier
InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3
InChI KeyPOAOYUHQDCAZBD-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:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point-74.8 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000 mg/mL at 20 °CNot Available
logP0.83Not Available
Predicted Properties
PropertyValueSource
logP0.78ALOGPS
logP0.76ChemAxon
logS-0.19ALOGPS
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 Count5ChemAxon
Refractivity33.18 m³·mol⁻¹ChemAxon
Polarizability14.37 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2-Butoxyethanol, non-derivatized, GC-MS Spectrumsplash10-0a4i-9000000000-b90ed32396f13e81b974Spectrum
GC-MS2-Butoxyethanol, non-derivatized, GC-MS Spectrumsplash10-014i-0900000000-cce152f1d2586d1d2b15Spectrum
GC-MS2-Butoxyethanol, non-derivatized, GC-MS Spectrumsplash10-0a4i-9000000000-5b26a54363815eed68aaSpectrum
GC-MS2-Butoxyethanol, non-derivatized, GC-MS Spectrumsplash10-0a4i-9000000000-b90ed32396f13e81b974Spectrum
GC-MS2-Butoxyethanol, non-derivatized, GC-MS Spectrumsplash10-014i-0900000000-cce152f1d2586d1d2b15Spectrum
GC-MS2-Butoxyethanol, non-derivatized, GC-MS Spectrumsplash10-0a4i-9000000000-5b26a54363815eed68aaSpectrum
Predicted GC-MS2-Butoxyethanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-055e-9000000000-4bc4c78979feb7a936fdSpectrum
Predicted GC-MS2-Butoxyethanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0g70-9400000000-b1cfb4a2c8a4a3cd0444Spectrum
Predicted GC-MS2-Butoxyethanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - QTOF 4V, positivesplash10-06r2-9100000000-9ca55ec0519f43dd019d2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 5V, positivesplash10-06r2-9000000000-857dde35ae681bda3d782020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 7V, positivesplash10-052b-9000000000-acfb670e155b8a68b2222020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 10V, positivesplash10-052b-9000000000-0df2eaac5c037254ca712020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 15V, positivesplash10-0002-9000000000-ae23aebac426b11976432020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 17V, positivesplash10-0002-9000000000-b330ce860102fa3dad942020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 20V, positivesplash10-0002-9000000000-96294c5d422b9ed294d92020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 23V, positivesplash10-0002-9000000000-8f85841d89776b7126412020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 25V, positivesplash10-0005-9000000000-27894f73f5639e7aca3c2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 27V, positivesplash10-0002-9000000000-519af6bd841092769c102020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 30V, positivesplash10-0005-9000000000-e9b3c41bd7491284a99b2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 33V, positivesplash10-0005-9000000000-f9118f238deda1ca2d0d2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 35V, positivesplash10-0005-9000000000-0a0d39e0f11d58fcdd392020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 40V, positivesplash10-000e-9000000000-01750c846375d7a2fd9f2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - QTOF 45V, positivesplash10-000m-9000000000-8882e145f0e838ca056e2020-07-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-3900000000-7e5510dd6a2109cef7372016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9300000000-243c5694676c56febada2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-599a38b76a51e584e4fe2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-4900000000-6ab24f579d778a4b37ee2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9400000000-546a6675ceaed44aa6422016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-178f016dcc4e654a65c52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9200000000-89ce4eae9d67a431b7cf2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0600-9200000000-b5f9f7dbea4d41cbd8dd2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9000000000-7fefeb01f6629d79f1902021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-ef6d91db183f65996c392021-09-23View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0031327
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003389
KNApSAcK IDNot Available
Chemspider ID13836399
KEGG Compound IDC19355
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Butoxyethanol
METLIN IDNot Available
PubChem Compound8133
PDB IDNot Available
ChEBI ID63921
References
General References
  1. 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 ]