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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:24 UTC
Update Date2022-03-07 02:53:03 UTC
HMDB IDHMDB0031618
Secondary Accession Numbers
  • HMDB31618
Metabolite Identification
Common NameEthyl 4-phenylbutanoate
DescriptionEthyl 4-phenylbutanoate 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 small amount of articles have been published on Ethyl 4-phenylbutanoate.
Structure
Data?1563862148
Synonyms
ValueSource
Ethyl 4-phenylbutanoic acidGenerator
Butyric acid, 4-phenyl-, ethyl esterHMDB
Ethyl 4-phenylbutyrateHMDB
Ethyl benzenebutanoateHMDB
Ethyl gamma-phenylbutyrateHMDB
FEMA 2453HMDB
Chemical FormulaC12H16O2
Average Molecular Weight192.2542
Monoisotopic Molecular Weight192.115029756
IUPAC Nameethyl 4-phenylbutanoate
Traditional Nameethyl 4-phenylbutanoate
CAS Registry Number10031-93-3
SMILES
CCOC(=O)CCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C12H16O2/c1-2-14-12(13)10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
InChI KeyGGFNXKFGVQQNRV-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 DescriptorsNot Available
Ontology
Disposition

Biological location

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point275.00 to 276.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility44.15 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.263 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.037 g/LALOGPS
logP3.26ALOGPS
logP3ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity56.09 m³·mol⁻¹ChemAxon
Polarizability22.22 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]+144.58531661259
DarkChem[M-H]-141.8731661259
DeepCCS[M+H]+142.56230932474
DeepCCS[M-H]-138.92130932474
DeepCCS[M-2H]-176.26430932474
DeepCCS[M+Na]+151.80330932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl 4-phenylbutanoateCCOC(=O)CCCC1=CC=CC=C12018.6Standard polar33892256
Ethyl 4-phenylbutanoateCCOC(=O)CCCC1=CC=CC=C11403.8Standard non polar33892256
Ethyl 4-phenylbutanoateCCOC(=O)CCCC1=CC=CC=C11476.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 4-phenylbutanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00mo-9600000000-7d15de0f7fd1734b63cb2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 4-phenylbutanoate 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 - Ethyl 4-phenylbutanoate 10V, Positive-QTOFsplash10-0006-1900000000-72b6dcc8998b0f15a5e32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-phenylbutanoate 20V, Positive-QTOFsplash10-0005-4900000000-8b691c5cbe4a57cff58c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-phenylbutanoate 40V, Positive-QTOFsplash10-054o-9400000000-9e8e1a016cab28b016172016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-phenylbutanoate 10V, Negative-QTOFsplash10-0007-1900000000-348330444751c3638b6b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-phenylbutanoate 20V, Negative-QTOFsplash10-0002-3900000000-44fd5df7d7681c86993a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-phenylbutanoate 40V, Negative-QTOFsplash10-0005-9400000000-dbf3aaba2cbae68cee7b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-phenylbutanoate 10V, Positive-QTOFsplash10-0006-6900000000-72e38a987281edf897872021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-phenylbutanoate 20V, Positive-QTOFsplash10-0006-9600000000-cada4dc899bf6401f9152021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-phenylbutanoate 40V, Positive-QTOFsplash10-0006-9300000000-70e80bf2b0af56439f8f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-phenylbutanoate 10V, Negative-QTOFsplash10-0006-0900000000-c5849e5c26708e64c4ae2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-phenylbutanoate 20V, Negative-QTOFsplash10-014m-3900000000-2c9fe255c52d490debdd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 4-phenylbutanoate 40V, Negative-QTOFsplash10-00mo-9100000000-947f30d8c7cfcdd87fb42021-09-24Wishart 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 IDFDB008256
KNApSAcK IDNot Available
Chemspider ID55375
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61452
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1023081
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.