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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:55:40 UTC
Update Date2019-07-23 06:17:27 UTC
HMDB IDHMDB0034991
Secondary Accession Numbers
  • HMDB34991
Metabolite Identification
Common Name4-Methoxybenzyl butanoate
Description4-Methoxybenzyl butanoate, also known as anisyl butyrate or fema 2100, belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. 4-Methoxybenzyl butanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). 4-Methoxybenzyl butanoate is a sweet, anisic, and buttery tasting compound. Outside of the human body,.
Structure
Data?1563862647
Synonyms
ValueSource
4-Methoxybenzyl butanoic acidGenerator
(4-Methoxyphenyl)methyl butanoateHMDB
4-Methoxybenzyl butyrateHMDB
Anisyl butyrateHMDB
Benzyl alcohol, p-methoxy-, butyrateHMDB
Butanoic acid, (4-methoxyphenyl)methyl esterHMDB
Butyric acid, p-methoxybenzyl esterHMDB
Butyric acid, p-methoxybenzyl ester (8ci)HMDB
FEMA 2100HMDB
p-Methoxybenzyl alcohol butyrateHMDB
p-Methoxybenzyl butyrateHMDB
(4-Methoxyphenyl)methyl butanoic acidGenerator
Chemical FormulaC12H16O3
Average Molecular Weight208.2536
Monoisotopic Molecular Weight208.109944378
IUPAC Name(4-methoxyphenyl)methyl butanoate
Traditional Name(4-methoxyphenyl)methyl butanoate
CAS Registry Number6963-56-0
SMILES
CCCC(=O)OCC1=CC=C(OC)C=C1
InChI Identifier
InChI=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 KeyMEPOOZLETHNMSR-UHFFFAOYSA-N
Chemical Taxonomy
Description 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
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Ether
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.078 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-6900000000-55ffdded434852e8add8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-4390000000-f88b91db450a22f8d55bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9320000000-d49ede44e855c56118a2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05bf-9300000000-1937c68d1f0c6667c8ccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0aor-6290000000-1c3d3e92063e7cc5bc10Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-066r-9740000000-e67edfb89d140d410b14Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05mo-9500000000-abdfa71da85ac8a8d22fSpectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013594
KNApSAcK IDNot Available
Chemspider ID213059
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound243675
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .