Record Information
Version1.0
Creation date2011-03-30 21:42:21 UTC
Update date2018-05-29 01:52:28 UTC
Primary IDFDB021775
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePhenethyl isoamyl ether
DescriptionPhenethyl isoamyl ether belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Phenethyl isoamyl ether is a cool, fresh, and green tasting compound. Phenethyl isoamyl ether is found, on average, in the highest concentration within beer. This could make phenethyl isoamyl ether a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Phenethyl isoamyl ether.
CAS Number56011-02-0
Structure
Thumb
Synonyms
SynonymSource
2-PhenylethanolHMDB
3-Methylbutyl etherHMDB
Isoamyl phenethyl etherHMDB
[2-(3-Methylbutoxy)ethyl]benzene, 9ciHMDB
[2-(3-Methylbutoxy)ethyl]benzene, 9CIdb_source
2-Phenylethanol; 3-Methylbutyl etherdb_source
Phenethyl isoamyl etherdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.0031 g/LALOGPS
logP4.14ALOGPS
logP3.75ChemAxon
logS-4.8ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity60.8 m³·mol⁻¹ChemAxon
Polarizability24.15 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC13H20O
IUPAC name[2-(3-methylbutoxy)ethyl]benzene
InChI IdentifierInChI=1S/C13H20O/c1-12(2)8-10-14-11-9-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3
InChI KeyBHQBQWOZHYUVTL-UHFFFAOYSA-N
Isomeric SMILESCC(C)CCOCCC1=CC=CC=C1
Average Molecular Weight192.302
Monoisotopic Molecular Weight192.151415264
Classification
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionLiq. with sweet flowery odourDFC
Mass CompositionC 81.20%; H 10.48%; O 8.32%DFC
Melting PointNot Available
Boiling PointNot Available
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSPhenethyl isoamyl ether, non-derivatized, GC-MS Spectrumsplash10-0006-9200000000-96a5ee8af514cf724658Spectrum
GC-MSPhenethyl isoamyl ether, non-derivatized, GC-MS Spectrumsplash10-0006-9200000000-96a5ee8af514cf724658Spectrum
Predicted GC-MSPhenethyl isoamyl ether, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9200000000-43e887acc8e19081d7f7Spectrum
Predicted GC-MSPhenethyl isoamyl ether, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPhenethyl isoamyl ether, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-2900000000-7f7b51df0d7e100a53eaSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-7900000000-917c2670f276ea51cfdcSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9300000000-ef1cd21357a0851df930Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-2900000000-fe9464520e4ec1bdc5bbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-7900000000-c8b00f372c36984e26f5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-059f-9200000000-b61d1e8bd11bb20d9cfeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052f-5900000000-537cb2d64d3bc30ef743Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-8900000000-eba63c322335a94b1c53Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9600000000-e752b6241e5936d0ed5dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000f-5900000000-617ad73b1a9efd15f3b0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000l-9400000000-878bca1c7e993c8d5f9fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-9100000000-4f5ec2c675f82d4b3d56Spectrum
NMRNot Available
ChemSpider ID83048
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID91978
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41615
CRC / DFC (Dictionary of Food Compounds) IDHDT74-H:MGX20-G
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1019291
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
fresh
  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.
metallic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spring
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
hyacinth
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cool
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
leafy
  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