Record Information
Version1.0
Creation date2010-04-08 22:10:14 UTC
Update date2015-07-20 22:51:44 UTC
Primary IDFDB012554
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Methoxybenzyl alcohol
DescriptionIsol. from vanilla, aniseed oil, sweet osmanthus (Osmanthus fragrans) flowers and tarragon (Artemisia dracunculus). Used in flower perfumes and flavourings
CAS Number105-13-5
Structure
Thumb
Synonyms
SynonymSource
(4-Methoxyphenyl)methanolbiospider
4-Anisylalcoholbiospider
4-Methoxy-benzenemethanolHMDB
4-Methoxybenzenemethanolbiospider
4-Methoxybenzyl alcoholdb_source
Anis alcoholbiospider
Anisalcohol, p-biospider
Anise alcoholbiospider
Anisic alcoholbiospider
Anisyl alcoholdb_source
Benzenemethanol, 4-methoxy-biospider
Benzyl alcohol, p-methoxy-biospider
FEMA 2099db_source
Jandajel(TM)-wangbiospider
P-AnisalcoholHMDB
P-anisol alcoholbiospider
P-anisyl alcoholbiospider
P-Methoxy-benzyl alcoholHMDB
P-methoxybenzyl alcoholbiospider
Predicted Properties
PropertyValueSource
Water Solubility16.6 g/LALOGPS
logP1.28ALOGPS
logP1.05ChemAxon
logS-0.92ALOGPS
pKa (Strongest Acidic)15.02ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.34 m³·mol⁻¹ChemAxon
Polarizability14.91 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H10O2
IUPAC name(4-methoxyphenyl)methanol
InChI IdentifierInChI=1S/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3
InChI KeyInChIKey=MSHFRERJPWKJFX-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC=C(CO)C=C1
Average Molecular Weight138
Monoisotopic Molecular Weight138
Classification
ClassificationNot classified
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 69.55%; H 7.29%; O 23.16%DFC
Melting PointMp 24-25° (45°)DFC
Boiling PointBp12 135-136°DFC
Experimental Water Solubility2 mg/mL at 20 oCBEILSTEIN
Experimental logP1.10HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd2525 1.11DFC
Refractive Indexn25D 1.5420DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052r-9800000000-cfcd0815c0a87cd7d527View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052r-7900000000-ce52521c68b1292fe73cView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ab9-4900000000-480951750ad690ec58d7View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-8900000000-eba3d2a9408e5ee5717aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-2b7cd82afea1ccde069cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-60414e61582c91a8035fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-9400000000-54784f51783310b2295fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-531de348cc7d75f5611eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-0900000000-39011f0839e664873de7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0adi-9700000000-bea4188e793f6b6931b9View in MoNA
ChemSpider ID21105859
ChEMBL IDCHEMBL294431
KEGG Compound IDNot Available
Pubchem Compound ID7738
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34241
CRC / DFC (Dictionary of Food Compounds) IDHHX13-K:HHX16-N
EAFUS ID234
Dr. Duke IDANISYL-ALCOHOL
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet ID105-13-5
GoodScent IDrw1001251
SuperScent ID7738
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 / Bioactivities
DescriptorIDDefinitionReference
anti aggregantDUKE
flavor48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
flower
  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
hyacinth
  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.
caramel
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
chocolate
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
honey
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
vanilla
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
sweet
  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.
hawthorn
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
lilac
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose
  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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).