Record Information
Version1.0
Creation date2010-04-08 22:09:12 UTC
Update date2015-07-20 22:34:07 UTC
Primary IDFDB010589
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl p-anisate
DescriptionFlavouring ingredient
CAS Number94-30-4
Structure
Thumb
Synonyms
SynonymSource
Ethyl 4-methoxybenzoic acidGenerator
4-Methoxy ethylbenzoateHMDB
Benzoic acid, 4-methoxy-, ethyl esterHMDB
Benzoic acid, p-methoxy-, ethyl esterHMDB
Ethyl anisateHMDB
Ethyl ester OF 4-methoxybenzoic acidHMDB
Ethyl p-anisoateHMDB
Ethyl p-methoxybenzoateHMDB
FEMA 2420HMDB
p-Anisic acid, ethyl esterHMDB
p-Methoxybenzoic acid, ethyl esterHMDB
Ethyl 4-methoxybenzoateHMDB
4-methoxy ethylbenzoatebiospider
Ethyl ester of 4-Methoxybenzoic acidbiospider
Ethyl p-anisatedb_source
P-anisic acid, ethyl esterbiospider
P-methoxybenzoic acid, ethyl esterbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.55 g/LALOGPS
logP2.53ALOGPS
logP2.18ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity49.3 m³·mol⁻¹ChemAxon
Polarizability19.3 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H12O3
IUPAC nameethyl 4-methoxybenzoate
InChI IdentifierInChI=1S/C10H12O3/c1-3-13-10(11)8-4-6-9(12-2)7-5-8/h4-7H,3H2,1-2H3
InChI KeyFHUODBDRWMIBQP-UHFFFAOYSA-N
Isomeric SMILESCCOC(=O)C1=CC=C(OC)C=C1
Average Molecular Weight180.2005
Monoisotopic Molecular Weight180.07864425
Classification
Description belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentP-methoxybenzoic acids and derivatives
Alternative Parents
Substituents
  • P-methoxybenzoic acid or derivatives
  • Benzoate ester
  • Anisole
  • Phenoxy compound
  • Benzoyl
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 66.65%; H 6.71%; O 26.64%DFC
Melting PointMp 7-8°DFC
Boiling PointBp 263°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd14.4 1.11DFC
Refractive Indexn18.5D 1.5245DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-4900000000-7cf2064b76af6cfd64ccView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-3900000000-83ce4033728cb10b804bView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-4900000000-7cf2064b76af6cfd64ccView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-3900000000-83ce4033728cb10b804bView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-2900000000-83f045518aec28db9f0aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-d632729e9bc2bfebf107View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-75af6ada3e5741f2ae4eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pk9-9700000000-358a0c528614708fb888View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-82a063569ec1ceb6ac6cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0900000000-954533bf363819ead97fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-7900000000-898d6d41c76e9ee805b0View in MoNA
ChemSpider ID21159425
ChEMBL IDCHEMBL2260709
KEGG Compound IDNot Available
Pubchem Compound ID60979
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDDB01562
HMDB IDHMDB32640
CRC / DFC (Dictionary of Food Compounds) IDFFR17-A:FFR19-C
EAFUS ID1150
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1022271
SuperScent ID60979
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
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
aniseed
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tarragon
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  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