Record Information
Version1.0
Creation date2010-04-08 22:08:17 UTC
Update date2015-07-20 22:26:42 UTC
Primary IDFDB008859
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methoxy-4-propylphenol
DescriptionFlavouring ingredient
CAS Number2785-87-7
Structure
Thumb
Synonyms
SynonymSource
(4-Hydroxy-3-methoxyphenyl)propaneHMDB
1-(4-Hydroxy-3-methoxyphenyl)propaneHMDB
1-Propyl-3-methoxy-4-hydroxybenzeneHMDB
2-Methoxy-4-(1-propyl)phenolHMDB
2-Methoxy-4-N-propylphenolHMDB
2-Methoxy-4-propyl-phenolHMDB
2-Methoxy-4-propylphenol (p-propylguaiacol)HMDB
2-Methoxy-4-propylphenol, 9ciHMDB
4-Hydroxy-3-methoxypropylbenzeneHMDB
4-Propyl-2-methoxyphenolHMDB
4-Propyl-2-methoxyphenol (4-propylguaiacol)HMDB
4-Propyl-guaiacolHMDB
4-Propyl-O-methoxyphenolHMDB
4-PropylguaiacolHMDB
5-Propyl-O-hydroxyanisoleHMDB
CerulignolHMDB
CoerulignolHMDB
DihydroeugenolHMDB
Eugenol dihydroHMDB
GuaiacylpropaneHMDB
p-N-PropylguaiacolHMDB
p-PropylguaiacolHMDB
Phenol, 4-propyl, 2-methoxyHMDB
PropylguaiacolHMDB
2-Methoxy-4-n-propylphenolbiospider
2-Methoxy-4-propylphenol, 9CIdb_source
FEMA 3598db_source
Guaiacol, 4-propyl-biospider
P-n-propylguaiacolbiospider
P-propylguaiacolbiospider
Phenol, 2-methoxy-4-propyl-biospider
Propylguaiacol, p-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.89 g/LALOGPS
logP2.87ALOGPS
logP2.91ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)10.29ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.75 m³·mol⁻¹ChemAxon
Polarizability18.78 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H14O2
IUPAC name2-methoxy-4-propylphenol
InChI IdentifierInChI=1S/C10H14O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h5-7,11H,3-4H2,1-2H3
InChI KeyPXIKRTCSSLJURC-UHFFFAOYSA-N
Isomeric SMILESCCCC1=CC(OC)=C(O)C=C1
Average Molecular Weight166.217
Monoisotopic Molecular Weight166.099379692
Classification
Description belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • Methoxyphenol
  • Phenylpropane
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 72.26%; H 8.49%; O 19.25%DFC
Melting PointNot Available
Boiling PointBp0.7 80-82°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 Indexn25D 1.5200DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f9i-2900000000-51ab1f04188439c1f663View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-8690000000-12ed44035d829a9f7ff4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-646bc22bdc72fdc8df59View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-2900000000-60aaf34920a151b1ce53View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6x-9200000000-bb7502bb9a8701783095View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-397c386607b8c61e83b4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-a72a438f24be53c7f640View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05mn-4900000000-c92b92d205fe2182af19View in MoNA
MSMass Spectrum (Electron Ionization)splash10-000i-7900000000-972dcdcdab5502fe481aView in MoNA
ChemSpider ID16763
ChEMBL IDCHEMBL3186884
KEGG Compound IDNot Available
Pubchem Compound ID17739
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32135
CRC / DFC (Dictionary of Food Compounds) IDDZP17-E:DZP18-F
EAFUS ID2220
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet ID2785-87-7
GoodScent IDrw1017131
SuperScent ID17739
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
phenol
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
clove
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
anise
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
balsam
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
pepper
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
fishy
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
soapy
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
sharp
  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.
sweet
  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.
allspice
  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