Ethyl T-butyl ether (CHEM013251)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:10:37 UTC
Update Date2016-11-09 01:14:45 UTC
Accession NumberCHEM013251
Identification
Common NameEthyl T-butyl ether
ClassSmall Molecule
DescriptionAn ether having ethyl and tert-butyl as the two alkyl components. It is used as an engine fuel additive to reduce emissions of carbon monoxide and soot.
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Methyl-2-ethoxypropaneChEBI
ETBEChEBI
Ethyl t-butyl etherChEBI
Ethyl tert-butyl etherChEBI
t-BuOEtChEBI
t-Butyl ethyl etherChEBI
Ethyl tertiary-butyl etherMeSH
2-Ethoxy-2-methylpropaneMeSH
Chemical FormulaC6H14O
Average Molecular Mass102.177 g/mol
Monoisotopic Mass102.104 g/mol
CAS Registry Number637-92-3
IUPAC Name2-ethoxy-2-methylpropane
Traditional Nameethyl tert-butyl ether
SMILESCCOC(C)(C)C
InChI IdentifierInChI=1S/C6H14O/c1-5-7-6(2,3)4/h5H2,1-4H3
InChI KeyNUMQCACRALPSHD-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
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility6.43 g/LALOGPS
logP1.82ALOGPS
logP1.54ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity31.57 m³·mol⁻¹ChemAxon
Polarizability12.92 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-9000000000-d2fefe17dd9632af761aSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-2900000000-c880e8854263db134cd8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f6t-9300000000-826cb2965a401a2f4d49Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9000000000-4a012762fbc31cd7300dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1900000000-058d99b4e5c05fb850fbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uk9-9800000000-5947fbbd61f0f16a66bfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-bf3e0064ab5bb4760025Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0258842
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkEthyl_tert-butyl_ether
Chemspider ID11996
ChEBI ID141564
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=20544807
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=21288640
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=22177017
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=23474617
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=25108826
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=25559863
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=25644031
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=26538808
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=28152311
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=28279869
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=29478141