Record Information
Version1.0
Creation date2010-04-08 22:10:48 UTC
Update date2015-07-20 23:00:38 UTC
Primary IDFDB013594
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Methoxybenzyl butanoate
DescriptionFlavouring agent
CAS Number6963-56-0
Structure
Thumb
Synonyms
SynonymSource
(4-Methoxyphenyl)methyl butanoatebiospider
4-Methoxybenzyl butanoatedb_source
4-Methoxybenzyl butyratebiospider
Anisyl butyratedb_source
Benzyl alcohol, p-methoxy-, butyratebiospider
Butanoic acid, (4-methoxyphenyl)methyl esterbiospider
Butyric acid, p-methoxybenzyl esterbiospider
Butyric acid, p-methoxybenzyl ester (8CI)biospider
FEMA 2100db_source
Methoxybenzyl alcohol butyrate, p-biospider
Methoxybenzyl butyrate, p-biospider
P-Methoxybenzyl alcohol butyrateHMDB
P-Methoxybenzyl butyrateHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.077 g/LALOGPS
logP3.2ALOGPS
logP2.63ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity57.72 m³·mol⁻¹ChemAxon
Polarizability23.14 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H16O3
IUPAC name(4-methoxyphenyl)methyl butanoate
InChI IdentifierInChI=1S/C12H16O3/c1-3-4-12(13)15-9-10-5-7-11(14-2)8-6-10/h5-8H,3-4,9H2,1-2H3
InChI KeyInChIKey=MEPOOZLETHNMSR-UHFFFAOYSA-N
Isomeric SMILESCCCC(=O)OCC1=CC=C(OC)C=C1
Average Molecular Weight208
Monoisotopic Molecular Weight208
Classification
DescriptionThis compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzyloxycarbonyls
Direct ParentBenzyloxycarbonyls
Alternative Parents
Substituents
  • Benzyloxycarbonyl
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Fatty acid ester
  • Alkyl aryl ether
  • Fatty acyl
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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 69.21%; H 7.74%; O 23.05%DFC
Melting PointNot Available
Boiling PointBp 270°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
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-6900000000-55ffdded434852e8add8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-4390000000-f88b91db450a22f8d55bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9320000000-d49ede44e855c56118a2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05bf-9300000000-1937c68d1f0c6667c8ccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0aor-6290000000-1c3d3e92063e7cc5bc10View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-066r-9740000000-e67edfb89d140d410b14View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05mo-9500000000-abdfa71da85ac8a8d22fView in MoNA
ChemSpider ID213059
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID243675
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34991
CRC / DFC (Dictionary of Food Compounds) IDHHX13-K:JFN19-A
EAFUS ID235
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1022871
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
buttery
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
anisic
  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.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tropical
  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