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Showing Compound Phenylmethyl butanoate (FDB011406)

Record Information
Version1.0
Creation date2010-04-08 22:09:37 UTC
Update date2019-11-26 03:04:54 UTC
Primary IDFDB011406
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePhenylmethyl butanoate
DescriptionPhenylmethyl butanoate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. Phenylmethyl butanoate is an apricot, berry, and butter tasting compound. Phenylmethyl butanoate has been detected, but not quantified in, several different foods, such as green tea, black tea, fruits, red tea, and teas (Camellia sinensis). This could make phenylmethyl butanoate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Phenylmethyl butanoate.
CAS Number103-37-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Phenylmethyl butanoic acidGenerator
Benzyl butanoateHMDB
Benzyl butyrateHMDB
Benzyl N-butanoateHMDB
Benzyl N-butyrateHMDB
Benzyl-N-butyrateHMDB
Benzylester kyseliny maselneHMDB
BenzylsuccinateHMDB
Butanoic acid, benzyl esterHMDB
Butanoic acid, phenylmethyl esterHMDB
Butyric acid, benzyl esterHMDB
FEMA 2140HMDB
N-Butyric acid benzyl esterHMDB
Phenylmethyl butyrateHMDB
Benzyl butanoic acidGenerator
Benzyl n-butanoatebiospider
Benzyl n-butyratebiospider
Benzyl-n-butyratebiospider
N-butyric acid benzyl esterbiospider
Phenylmethyl butanoatedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.11 g/LALOGPS
logP2.93ALOGPS
logP2.79ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity51.25 m³·mol⁻¹ChemAxon
Polarizability20.05 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H14O2
IUPAC namebenzyl butanoate
InChI IdentifierInChI=1S/C11H14O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3
InChI KeyVONGZNXBKCOUHB-UHFFFAOYSA-N
Isomeric SMILESCCCC(=O)OCC1=CC=CC=C1
Average Molecular Weight178.2277
Monoisotopic Molecular Weight178.099379692
Classification
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
  • Fatty acid ester
  • Fatty acyl
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.13%; H 7.92%; O 17.95%DFC
Melting PointNot Available
Boiling PointBp3 91-92°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 1DFC
Refractive Indexn20D 1.4930DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSPhenylmethyl butanoate, non-derivatized, GC-MS Spectrumsplash10-052f-9400000000-4eefa0ad170d4001c1c0Spectrum
GC-MSPhenylmethyl butanoate, non-derivatized, GC-MS Spectrumsplash10-0a4l-8900000000-0f526f57eacec955c243Spectrum
GC-MSPhenylmethyl butanoate, non-derivatized, GC-MS Spectrumsplash10-0006-9300000000-360016726e255d4d2859Spectrum
GC-MSPhenylmethyl butanoate, non-derivatized, GC-MS Spectrumsplash10-052f-9400000000-4eefa0ad170d4001c1c0Spectrum
GC-MSPhenylmethyl butanoate, non-derivatized, GC-MS Spectrumsplash10-0a4l-8900000000-0f526f57eacec955c243Spectrum
GC-MSPhenylmethyl butanoate, non-derivatized, GC-MS Spectrumsplash10-0006-9300000000-360016726e255d4d2859Spectrum
Predicted GC-MSPhenylmethyl butanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9000000000-80b2eac4bd47057d362bSpectrum
Predicted GC-MSPhenylmethyl butanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004l-9800000000-49aa581b1925d3bbe2092016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9100000000-4a4cde916787e572d1b72016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-386e89b556479b98563d2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00or-6900000000-03d864153d2fb0e01ac92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0170-9300000000-e08a845e9a1bbdb9b1952016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004l-9000000000-5e371f0c8d799c268fa42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-32906eeab0d9d2f55c5d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-5dba089e656e19d35bcc2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-94b88ae45ba520852cb72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-056r-2900000000-deeadee3f3f8988cd58c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-9100000000-cc517953fc5c93f03b2f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-054o-9000000000-675df8981c82a01256152021-09-22View Spectrum
NMRNot Available
ChemSpider ID7367
ChEMBL IDCHEMBL3183179
KEGG Compound IDNot Available
Pubchem Compound ID7650
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33376
CRC / DFC (Dictionary of Food Compounds) IDHCX15-D:GOC88-V
EAFUS ID315
Dr. Duke IDBENZYL-BUTYRATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID103-37-7
GoodScent IDrw1022171
SuperScent ID7650
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
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
plum
  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
  2. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
butter
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
cheese
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
jasmine
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
apricot
  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.
berry
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
peach
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
pear
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
fresh
  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.
jasmin
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
logenberry
  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).