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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:20:05 UTC
Update Date2019-07-23 06:25:33 UTC
HMDB IDHMDB0038052
Secondary Accession Numbers
  • HMDB38052
Metabolite Identification
Common Name1-Ethoxy-3-methyl-2-butene
Description1-Ethoxy-3-methyl-2-butene, also known as ether, ethyl 3-methyl-2-butenyl or prenyl ethyl ether, 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. 1-Ethoxy-3-methyl-2-butene is an extremely weak basic (essentially neutral) compound (based on its pKa). 1-Ethoxy-3-methyl-2-butene is a fruity, grassy, and green tasting compound. Outside of the human body,.
Structure
Data?1563863133
Synonyms
ValueSource
1-Ethoxy-3-methyl-2-butene, 9ciHMDB
Ether, ethyl 3-methyl-2-butenylHMDB
Ethyl 3-methyl-2-butenyl etherHMDB
Prenyl ethyl etherHMDB
Chemical FormulaC7H14O
Average Molecular Weight114.1855
Monoisotopic Molecular Weight114.10446507
IUPAC Name1-ethoxy-3-methylbut-2-ene
Traditional Name1-ethoxy-3-methylbut-2-ene
CAS Registry Number22094-00-4
SMILES
CCOCC=C(C)C
InChI Identifier
InChI=1S/C7H14O/c1-4-8-6-5-7(2)3/h5H,4,6H2,1-3H3
InChI KeyHPMSQLYFMOOLKS-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
Ontology
Disposition

Biological location:

Source:

Role

Biological role:

Industrial application:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility4.21 g/LALOGPS
logP2.55ALOGPS
logP1.84ChemAxon
logS-1.4ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity36.88 m³·mol⁻¹ChemAxon
Polarizability14.3 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00xv-9000000000-3d89bf8995a2b7bebe2fSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00xv-9000000000-3d89bf8995a2b7bebe2fSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-016u-9000000000-7f87db491c461805e309Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-3900000000-05aabb3efd5534661d40Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9100000000-7f5a5b21770087809e5dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9000000000-73cc56945a8a1177442cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-2900000000-b90c32c99362c251c0a2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dj-9500000000-0dafbf6ef0a184b533e1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-3d86f8b39e433985f16bSpectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB017263
KNApSAcK IDNot Available
Chemspider ID4576450
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5463936
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .