Record Information
Version1.0
Creation date2010-04-08 22:15:09 UTC
Update date2015-07-21 06:46:59 UTC
Primary IDFDB020616
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Ethoxy-5-(1-propenyl)phenol
Description2-Ethoxy-5-(1-propenyl)phenol belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. 2-Ethoxy-5-(1-propenyl)phenol is a sweet, phenolic, and powdery tasting compound. Based on a literature review very few articles have been published on 2-Ethoxy-5-(1-propenyl)phenol.
CAS Number94-86-0
Structure
Thumb
Synonyms
SynonymSource
2-Ethoxy-5-(1-propenyl)phenol, 9ciHMDB
2-Ethoxy-5-[(1E)-1-propenyl]phenolHMDB
5-PropenylguaetholHMDB
6-Ethoxy-m-anolHMDB
FEMA 2922HMDB
Hydroxy methyl anetholHMDB
IsosafroeugenolHMDB
IsosafroeugenoleHMDB
Propenyl guaetholHMDB
PropenylguaetholHMDB
PropenylguaetholeHMDB
PropenylguaetolHMDB
trans-2-Ethoxy-5-(1-propenyl)phenolHMDB
VanitropeHMDB
2-Ethoxy-5-(1-propenyl)phenol, 9CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.64 g/LALOGPS
logP3.42ALOGPS
logP2.99ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)9.84ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity54.61 m³·mol⁻¹ChemAxon
Polarizability20.54 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H14O2
IUPAC name2-ethoxy-5-[(1E)-prop-1-en-1-yl]phenol
InChI IdentifierInChI=1S/C11H14O2/c1-3-5-9-6-7-11(13-4-2)10(12)8-9/h3,5-8,12H,4H2,1-2H3/b5-3+
InChI KeyRADIRXJQODWKGQ-HWKANZROSA-N
Isomeric SMILESCCOC1=C(O)C=C(\C=C\C)C=C1
Average Molecular Weight178.2277
Monoisotopic Molecular Weight178.099379692
Classification
Description Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassNot Available
Direct ParentPhenol ethers
Alternative Parents
Substituents
  • Phenoxy compound
  • Styrene
  • Phenol ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • 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 DescriptionNot Available
Mass CompositionC 74.13%; H 7.92%; O 17.95%DFC
Melting PointMp 86-88°DFC
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
Predicted GC-MS2-Ethoxy-5-(1-propenyl)phenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0udi-1900000000-f46d624b9e76c093930dSpectrum
Predicted GC-MS2-Ethoxy-5-(1-propenyl)phenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-2490000000-9d845affdbd40e327553Spectrum
Predicted GC-MS2-Ethoxy-5-(1-propenyl)phenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Ethoxy-5-(1-propenyl)phenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - 90V, Negativesplash10-03fr-0900000000-d723f29e4d9058c3d450Spectrum
MS/MSLC-MS/MS Spectrum - 75V, Negativesplash10-004i-0900000000-5f56694aff8200db90deSpectrum
MS/MSLC-MS/MS Spectrum - 60V, Negativesplash10-004i-0900000000-edb08a8b177dce48e505Spectrum
MS/MSLC-MS/MS Spectrum - 45V, Negativesplash10-004i-0900000000-7847f649a631f196dbf6Spectrum
MS/MSLC-MS/MS Spectrum - 15V, Negativesplash10-004i-0900000000-583273c8100f9e55b4bdSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-0fc616a98457ed108fa4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-2900000000-ae1a7db37233cdb794b7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9600000000-e1cd3cbc1c9f7f1b39aeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-7eacd4cfadd4555bb48fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-0900000000-b7909283b1cb3d0c6768Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-4900000000-946df895b0623b31dda0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002b-0900000000-763c917ca9eeccf5d3d5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000t-0900000000-3ac7239093732bdd2afeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-2900000000-6647ad10cb1e26c84364Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0059-0900000000-3f95de10f092d528dcfeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-003r-1900000000-1892d4a0ba05dfc44a73Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00mo-9300000000-a5a973c6651d43df7197Spectrum
NMRNot Available
ChemSpider ID4510500
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5354280
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40800
CRC / DFC (Dictionary of Food Compounds) IDMVN84-F:MVN86-H
EAFUS ID3176
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1006241
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
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vanilla
  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.
tobacco
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spicy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
phenolic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
powdery
  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