Record Information
Version1.0
Creation date2010-04-08 22:09:11 UTC
Update date2015-07-20 22:33:51 UTC
Primary IDFDB010570
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Methoxy-4-propylbenzene
DescriptionFlavouring ingredient. Present in dried bonito (Katsuobishi), capers (Caparis spinosa), aniseed (Pimpinella anisum), leaf oil of apple mint (Mentha rotundifolia) and flower honeys
CAS Number104-45-0
Structure
Thumb
Synonyms
SynonymSource
1-Methoxy-4-propyl-benzeneHMDB
1-Methoxy-4-propylbenzene, 9CIdb_source
4-n-Propylanisolebiospider
4-Propylanisolebiospider
4-Propylanisole, 8CIdb_source
4-Propylmethoxybenzenebiospider
Anisole, p-propyl-biospider
Benzene, 1-methoxy-4-propyl-biospider
Dihydroanetholebiospider
FEMA 2930db_source
Methyl p-propylphenyl etherbiospider
P-n-propyl anisolebiospider
P-n-propylanisolebiospider
P-propyl anisolebiospider
P-Propyl-anisoleHMDB
P-propylanisolebiospider
P-propylmethoxybenzenebiospider
P-propylphenol methyl etherbiospider
Propylanisolbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.066 g/LALOGPS
logP3.71ALOGPS
logP3.22ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity46.76 m³·mol⁻¹ChemAxon
Polarizability17.98 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H14O
IUPAC name1-methoxy-4-propylbenzene
InChI IdentifierInChI=1S/C10H14O/c1-3-4-9-5-7-10(11-2)8-6-9/h5-8H,3-4H2,1-2H3
InChI KeyInChIKey=KBHWKXNXTURZCD-UHFFFAOYSA-N
Isomeric SMILESCCCC1=CC=C(OC)C=C1
Average Molecular Weight150
Monoisotopic Molecular Weight150
Classification
ClassificationNot classified
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 79.96%; H 9.39%; O 10.65%DFC
Melting PointNot Available
Boiling PointBp10 86.5°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 IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-4900000000-020014b6d30ecd0402ceView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-4900000000-22bc0f8539c6db1ca5adView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-2900000000-b8e2d7bd54afdc87192cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-5781963799cba70994d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-2900000000-43821ac477de902a5533View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9300000000-c67e32effd6ee1af1fb8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-fb7c7aab3f2cbfa147ddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-01855bdee5566b9873c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00lr-4900000000-e045ba9ebdda55510b8dView in MoNA
ChemSpider ID13850344
ChEMBL IDCHEMBL3185876
KEGG Compound IDNot Available
Pubchem Compound ID7702
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32626
CRC / DFC (Dictionary of Food Compounds) IDFDL96-F:FDL97-G
EAFUS ID3192
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1024291
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.
anise
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
licorice
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sassafrass
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fennel
  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