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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:57:15 UTC
Update Date2023-02-21 17:24:33 UTC
HMDB IDHMDB0035014
Secondary Accession Numbers
  • HMDB35014
Metabolite Identification
Common Name2-Phenylethyl butanoate
Description2-Phenylethyl butanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on 2-Phenylethyl butanoate.
Structure
Data?1677000273
Synonyms
ValueSource
Butanoic acid 2-phenylethyl esterChEBI
Phenethyl 2-methylpropanoateChEBI
Butanoate 2-phenylethyl esterGenerator
Phenethyl 2-methylpropanoic acidGenerator
2-Phenylethyl butanoic acidGenerator
2-Phenethyl butanoateHMDB
2-Phenylethyl butyrateHMDB
Benzylcarbinyl butyrateHMDB
beta -Phenethyl N-butanoateHMDB
beta -Phenylethyl butyrateHMDB
beta -Phenylethyl N-butyrateHMDB
beta-Phenethyl N-butanoateHMDB
beta-Phenylethyl butyrateHMDB
Butanoic acid, 2-phenylethyl esterHMDB
Butyric acid, phenethyl esterHMDB
FEMA 2861HMDB
Phenethyl butanoateHMDB
Phenethyl butyrateHMDB
Phenylethyl butyrateHMDB
Phenethyl butyric acidGenerator
Chemical FormulaC12H16O2
Average Molecular Weight192.2542
Monoisotopic Molecular Weight192.115029756
IUPAC Name2-phenylethyl butanoate
Traditional Name2-phenylethyl butanoate
CAS Registry Number103-52-6
SMILES
CCCC(=O)OCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C12H16O2/c1-2-6-12(13)14-10-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
InChI KeyWFNDDSQUKATKNX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Benzenoid
  • 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 Descriptors
Ontology
Physiological effect
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point238.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP3.317 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.042 g/LALOGPS
logP3.26ALOGPS
logP3.08ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity56.01 m³·mol⁻¹ChemAxon
Polarizability22.05 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]+143.46931661259
DarkChem[M-H]-140.97231661259
DeepCCS[M+H]+141.43930932474
DeepCCS[M-H]-137.82230932474
DeepCCS[M-2H]-175.12330932474
DeepCCS[M+Na]+150.66130932474
AllCCS[M+H]+143.932859911
AllCCS[M+H-H2O]+140.032859911
AllCCS[M+NH4]+147.632859911
AllCCS[M+Na]+148.732859911
AllCCS[M-H]-148.032859911
AllCCS[M+Na-2H]-148.832859911
AllCCS[M+HCOO]-149.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Phenylethyl butanoateCCCC(=O)OCCC1=CC=CC=C11983.7Standard polar33892256
2-Phenylethyl butanoateCCCC(=O)OCCC1=CC=CC=C11403.8Standard non polar33892256
2-Phenylethyl butanoateCCCC(=O)OCCC1=CC=CC=C11454.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Phenylethyl butanoate EI-B (Non-derivatized)splash10-0udi-8900000000-8538af1bf42be4bf1d8e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Phenylethyl butanoate EI-B (Non-derivatized)splash10-0udi-8900000000-8538af1bf42be4bf1d8e2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenylethyl butanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-2e1ffe65fd4235e446b52016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenylethyl butanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenylethyl butanoate 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 - 2-Phenylethyl butanoate 10V, Positive-QTOFsplash10-0006-3900000000-6103d9ddc65d3f1984342016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl butanoate 20V, Positive-QTOFsplash10-0ab9-7900000000-200af571d4759ad547e32016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl butanoate 40V, Positive-QTOFsplash10-052f-9300000000-91efdfaf383742e76bcc2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl butanoate 10V, Negative-QTOFsplash10-00kf-7900000000-8a8d2ea27594489d00592016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl butanoate 20V, Negative-QTOFsplash10-00ku-9200000000-2b365a3978f69f8089b82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl butanoate 40V, Negative-QTOFsplash10-00kf-9000000000-329461482874652243ab2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl butanoate 10V, Positive-QTOFsplash10-0a4i-1900000000-5b8eaa12778dd98c97762021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl butanoate 20V, Positive-QTOFsplash10-0a4i-7900000000-c7d5537fb52c3496d30f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl butanoate 40V, Positive-QTOFsplash10-052f-9400000000-e2622b3b89a19ef868712021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl butanoate 10V, Negative-QTOFsplash10-000l-9400000000-7ac46caf6274f4f750c62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl butanoate 20V, Negative-QTOFsplash10-000f-9100000000-1a202e6d95f41d8b55082021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl butanoate 40V, Negative-QTOFsplash10-00kf-9000000000-ce9301ad157d3fc7859f2021-09-22Wishart 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
  • Extracellular
  • 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 IDFDB013619
KNApSAcK IDNot Available
Chemspider ID7375
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7658
PDB IDNot Available
ChEBI ID87413
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1010081
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.