Record Information
Version1.0
Creation date2010-04-08 22:05:47 UTC
Update date2015-07-20 21:54:48 UTC
Primary IDFDB003388
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Ethoxybutane
Description2-Ethoxybutane, also known as fema 3131 or sec-C4H9OC2H5, 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-Ethoxybutane is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Ethoxybutane is a berry, floral, and woody tasting compound.
CAS Number2679-87-0
Structure
Thumb
Synonyms
SynonymSource
2-Ethoxy-butaneHMDB
Ether, sec-butyl ethylHMDB
Ethyl sec-butyl etherHMDB
FEMA 3131HMDB
Sec-butyl ethyl etherHMDB
Sec-C4H9OC2H5HMDB
Butane, 2-ethoxy-biospider
Predicted Properties
PropertyValueSource
Water Solubility5.79 g/LALOGPS
logP2.08ALOGPS
logP1.78ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity31.45 m³·mol⁻¹ChemAxon
Polarizability13.06 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC6H14O
IUPAC name2-ethoxybutane
InChI IdentifierInChI=1S/C6H14O/c1-4-6(3)7-5-2/h6H,4-5H2,1-3H3
InChI KeyVSCUCHUDCLERMY-UHFFFAOYSA-N
Isomeric SMILESCCOC(C)CC
Average Molecular Weight102.1748
Monoisotopic Molecular Weight102.10446507
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
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 70.53%; H 13.81%; O 15.66%DFC
Melting PointNot Available
Boiling PointBp 81.2°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 0.75DFC
Refractive Indexn20D 1.3802DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0092-9000000000-b8ba01cb7741b231a6e8View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0092-9000000000-b8ba01cb7741b231a6e8View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-9000000000-ad786bb4f8a101343543View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-4900000000-fe4363cf634211586a2fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9200000000-27a1475f30b317c782dcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-e771e28400d59ae87f00View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-2900000000-a90d7afbfe5b433a2fd4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0uk9-9500000000-27785a4a3f10f6d5906dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-9000000000-a8ae00c8cae43577e0b8View in MoNA
ChemSpider ID16628
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID17586
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31326
CRC / DFC (Dictionary of Food Compounds) IDCXC58-F:CXF74-W
EAFUS ID3388
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1013341
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
berry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
woody
  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