Record Information
Version1.0
Creation date2010-04-08 22:12:59 UTC
Update date2015-07-20 23:37:06 UTC
Primary IDFDB017263
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Ethoxy-3-methyl-2-butene
DescriptionFlavouring ingredient
CAS Number22094-00-4
Structure
Thumb
Synonyms
SynonymSource
1-Ethoxy-3-methyl-2-butene, 9ciHMDB
Ether, ethyl 3-methyl-2-butenylHMDB
Ethyl 3-methyl-2-butenyl etherHMDB
Prenyl ethyl etherHMDB
1-Ethoxy-3-methyl-2-butene, 9CIdb_source
2-Butene, 1-ethoxy-3-methyl-biospider
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H14O
IUPAC name1-ethoxy-3-methylbut-2-ene
InChI IdentifierInChI=1S/C7H14O/c1-4-8-6-5-7(2)3/h5H,4,6H2,1-3H3
InChI KeyHPMSQLYFMOOLKS-UHFFFAOYSA-N
Isomeric SMILESCCOCC=C(C)C
Average Molecular Weight114.1855
Monoisotopic Molecular Weight114.10446507
Classification
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 73.63%; H 12.36%; O 14.01%DFC
Melting PointNot Available
Boiling PointBp 124-125°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00xv-9000000000-3d89bf8995a2b7bebe2fView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00xv-9000000000-3d89bf8995a2b7bebe2fView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-016u-9000000000-7f87db491c461805e309View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-3900000000-05aabb3efd5534661d40View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9100000000-7f5a5b21770087809e5dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9000000000-73cc56945a8a1177442cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-2900000000-b90c32c99362c251c0a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dj-9500000000-0dafbf6ef0a184b533e1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-3d86f8b39e433985f16bView in MoNA
ChemSpider ID4576450
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5463936
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38052
CRC / DFC (Dictionary of Food Compounds) IDCBF17-J:KWW16-Q
EAFUS ID1126
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1038271
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
grassy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference