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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:23:06 UTC
Update Date2019-01-11 19:59:45 UTC
HMDB IDHMDB0040800
Secondary Accession Numbers
  • HMDB40800
Metabolite Identification
Common Name2-Ethoxy-5-(1-propenyl)phenol
Description2-Ethoxy-5-(1-propenyl)phenol is a flavouring ingredient.
Structure
Data?1547236785
Synonyms
ValueSource
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
Chemical FormulaC11H14O2
Average Molecular Weight178.2277
Monoisotopic Molecular Weight178.099379692
IUPAC Name2-ethoxy-5-[(1E)-prop-1-en-1-yl]phenol
Traditional Name2-ethoxy-5-[(1E)-prop-1-en-1-yl]phenol
CAS Registry Number94-86-0
SMILES
CCOC1=C(O)C=C(\C=C\C)C=C1
InChI Identifier
InChI=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
Chemical Taxonomy
DescriptionThis compound 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:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point86 - 88 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-1900000000-f46d624b9e76c093930dJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-2490000000-9d845affdbd40e327553JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-0fc616a98457ed108fa4JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-2900000000-ae1a7db37233cdb794b7JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9600000000-e1cd3cbc1c9f7f1b39aeJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-7eacd4cfadd4555bb48fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-0900000000-b7909283b1cb3d0c6768JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-4900000000-946df895b0623b31dda0JSpectraViewer | MoNA
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
FoodDB IDFDB020616
KNApSAcK IDNot Available
Chemspider ID4510500
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5354280
PDB IDNot Available
ChEBI IDNot Available
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.. .