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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:58:32 UTC
Update Date2021-09-14 15:47:33 UTC
HMDB IDHMDB0037717
Secondary Accession Numbers
  • HMDB37717
Metabolite Identification
Common Name1-Phenylethyl butyrate
Description1-Phenylethyl butyrate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. 1-Phenylethyl butyrate is a sweet, berry, and earthy tasting compound. Based on a literature review very few articles have been published on 1-Phenylethyl butyrate.
Structure
Data?1563863077
Synonyms
ValueSource
1-Phenylethyl butyric acidGenerator
a-Methylbenzyl butyrateHMDB
FEMA 2686HMDB
1-Phenylethyl butanoic acidGenerator
Chemical FormulaC12H16O2
Average Molecular Weight192.2542
Monoisotopic Molecular Weight192.115029756
IUPAC Name1-phenylethyl butanoate
Traditional Name1-phenylethyl butanoate
CAS Registry Number3460-44-4
SMILES
CCCC(=O)OC(C)C1=CC=CC=C1
InChI Identifier
InChI=1S/C12H16O2/c1-3-7-12(13)14-10(2)11-8-5-4-6-9-11/h4-6,8-10H,3,7H2,1-2H3
InChI KeyGGKADXREVJTZMF-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
  • 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

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.073 g/LALOGPS
logP10(3.61) g/LALOGPS
logP10(3.21) g/LChemAxon
logS10(-3.4) g/LALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity55.67 m³·mol⁻¹ChemAxon
Polarizability21.74 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+143.78631661259
DarkChem[M-H]-141.06331661259
DeepCCS[M+H]+142.6730932474
DeepCCS[M-H]-140.06830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Phenylethyl butyrateCCCC(=O)OC(C)C1=CC=CC=C11850.7Standard polar33892256
1-Phenylethyl butyrateCCCC(=O)OC(C)C1=CC=CC=C11354.9Standard non polar33892256
1-Phenylethyl butyrateCCCC(=O)OC(C)C1=CC=CC=C11382.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1-Phenylethyl butyrate EI-B (Non-derivatized)splash10-0kor-6900000000-c5c8fd3d6bf4a7182eb42017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Phenylethyl butyrate EI-B (Non-derivatized)splash10-0kor-6900000000-c5c8fd3d6bf4a7182eb42018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Phenylethyl butyrate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-5900000000-f79f71c2caec47b7c3632017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Phenylethyl butyrate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethyl butyrate 10V, Positive-QTOFsplash10-006x-3900000000-be0aa24422a8d88a00852016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethyl butyrate 20V, Positive-QTOFsplash10-05fr-6900000000-a85e518feeb58fa446b72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethyl butyrate 40V, Positive-QTOFsplash10-0a4i-9600000000-9518345faf81bea46d492016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethyl butyrate 10V, Negative-QTOFsplash10-0006-1900000000-f933539097934ae68c6e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethyl butyrate 20V, Negative-QTOFsplash10-00dl-5900000000-5b3bb608e7ed180944e22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethyl butyrate 40V, Negative-QTOFsplash10-004i-9400000000-06061dfda2020cfefcb32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethyl butyrate 10V, Positive-QTOFsplash10-0a4i-0900000000-38458924cbd45e07c23a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethyl butyrate 20V, Positive-QTOFsplash10-0a4i-3900000000-b4592799a0121d8a3ad12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethyl butyrate 40V, Positive-QTOFsplash10-0a4i-8900000000-2b103116e2aace00cbda2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethyl butyrate 10V, Negative-QTOFsplash10-000f-8900000000-e61933a5847dbfa0e3682021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethyl butyrate 20V, Negative-QTOFsplash10-056r-9700000000-a83101aa08304eedd7ec2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenylethyl butyrate 40V, Negative-QTOFsplash10-0006-9100000000-ac6120402c0a84f410222021-09-25Wishart LabView Spectrum
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
FooDB IDFDB016846
KNApSAcK IDNot Available
Chemspider ID496076
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound570574
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents 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.. .