Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:58:12 UTC
Update Date2023-02-21 17:28:14 UTC
HMDB IDHMDB0040427
Secondary Accession Numbers
  • HMDB40427
Metabolite Identification
Common NameButyl phenylacetate
DescriptionButyl phenylacetate belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Butyl phenylacetate is a chocolate, honey, and rose tasting compound. Butyl phenylacetate has been detected, but not quantified in, fruits. This could make butyl phenylacetate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Butyl phenylacetate.
Structure
Data?1677000494
Synonyms
ValueSource
Butyl phenylacetic acidGenerator
Acetic acid, phenyl-, butyl esterHMDB
Benzeneacetic acid, butyl esterHMDB
Butyl alpha-toluateHMDB
Butyl benzene acetateHMDB
Butyl benzeneacetateHMDB
Butyl phenyl acetateHMDB
Butyl phenylethanoateHMDB
FEMA 2209HMDB
N-Butyl phenylacetateHMDB
Phenylacetic acid butyl esterHMDB
Phenylethanoic acid butyl esterHMDB
Butyl 2-phenylacetic acidGenerator
Chemical FormulaC12H16O2
Average Molecular Weight192.2542
Monoisotopic Molecular Weight192.115029756
IUPAC Namebutyl 2-phenylacetate
Traditional Namebutyl 2-phenylacetate
CAS Registry Number122-43-0
SMILES
CCCCOC(=O)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C12H16O2/c1-2-3-9-14-12(13)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
InChI KeyLDOXTQYWWYXYSQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • 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
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point133.00 to 135.00 °C. @ 15.00 mm HgThe Good Scents Company Information System
Water Solubility44.15 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.439 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.045 g/LALOGPS
logP3.52ALOGPS
logP3.08ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity56.01 m³·mol⁻¹ChemAxon
Polarizability22.13 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]+144.48431661259
DarkChem[M-H]-141.05331661259
DeepCCS[M+H]+146.51830932474
DeepCCS[M-H]-142.68830932474
DeepCCS[M-2H]-180.20730932474
DeepCCS[M+Na]+155.85230932474
AllCCS[M+H]+144.132859911
AllCCS[M+H-H2O]+140.132859911
AllCCS[M+NH4]+147.832859911
AllCCS[M+Na]+148.932859911
AllCCS[M-H]-148.232859911
AllCCS[M+Na-2H]-149.032859911
AllCCS[M+HCOO]-150.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Butyl phenylacetateCCCCOC(=O)CC1=CC=CC=C11973.2Standard polar33892256
Butyl phenylacetateCCCCOC(=O)CC1=CC=CC=C11381.8Standard non polar33892256
Butyl phenylacetateCCCCOC(=O)CC1=CC=CC=C11471.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Butyl phenylacetate EI-B (Non-derivatized)splash10-0006-9000000000-b71f6b7831b5a65003592017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Butyl phenylacetate EI-B (Non-derivatized)splash10-0006-9000000000-b71f6b7831b5a65003592018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Butyl phenylacetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-abafb08d6a8b61b11fd42017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Butyl phenylacetate 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 - Butyl phenylacetate 10V, Positive-QTOFsplash10-0006-3900000000-22538f5cab4da6ed86d72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl phenylacetate 20V, Positive-QTOFsplash10-0aor-9500000000-9d1fd2430bb294563ef72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl phenylacetate 40V, Positive-QTOFsplash10-052f-9100000000-34463a30c552c7add7102016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl phenylacetate 10V, Negative-QTOFsplash10-00kf-2900000000-ad1b600eacbc1666ad502016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl phenylacetate 20V, Negative-QTOFsplash10-014u-4900000000-3ebf709c8a8c44e141a12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl phenylacetate 40V, Negative-QTOFsplash10-014u-9700000000-e94d2d8dad951f6d5c572016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl phenylacetate 10V, Positive-QTOFsplash10-0006-3900000000-3155c3dc3ebb870aeacd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl phenylacetate 20V, Positive-QTOFsplash10-0006-9100000000-d3e001cf642ce468edba2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl phenylacetate 40V, Positive-QTOFsplash10-0006-9100000000-a0f8e5b71e81cc07f0c72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl phenylacetate 10V, Negative-QTOFsplash10-006x-9100000000-cdbb2829906679a7b5552021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl phenylacetate 20V, Negative-QTOFsplash10-0006-9600000000-49aa624de89103efda482021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Butyl phenylacetate 40V, Negative-QTOFsplash10-0006-9000000000-8c841ba268c05973fa0b2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDFDB020160
KNApSAcK IDC00054069
Chemspider ID28951
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound31210
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1021511
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.. .