Hmdb loader
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:26:05 UTC
Update Date2022-03-07 02:55:13 UTC
HMDB IDHMDB0037194
Secondary Accession Numbers
  • HMDB37194
Metabolite Identification
Common NameEthyl (±)-2-ethyl-3-phenylpropanoate
DescriptionEthyl (±)-2-ethyl-3-phenylpropanoate 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 (±)-2-ethyl-3-phenylpropanoate.
Structure
Data?1563862991
Synonyms
ValueSource
Ethyl (±)-2-ethyl-3-phenylpropanoic acidGenerator
Benzenepropanoic acid, alpha-ethyl-, ethyl esterHMDB
Ethyl 2-benzylbutanoateHMDB
Ethyl 2-benzylbutyrateHMDB
Ethyl 2-ethyl-3-phenylpropanoateHMDB
Ethyl 2-ethylbenzenepropanoateHMDB
Ethyl 2-ethyldihydrocinnamateHMDB
Ethyl alpha-ethylbenzenepropanoateHMDB
Ethyl alpha-ethylhydrocinnamateHMDB
FEMA 3341HMDB
Hydrocinnamic acid, alpha-ethyl-, ethyl esterHMDB
Ethyl 2-ethyl-3-phenylpropanoic acidGenerator
Chemical FormulaC13H18O2
Average Molecular Weight206.2808
Monoisotopic Molecular Weight206.13067982
IUPAC Nameethyl 2-benzylbutanoate
Traditional Nameethyl 2-benzylbutanoate
CAS Registry Number2983-36-0
SMILES
CCOC(=O)C(CC)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C13H18O2/c1-3-12(13(14)15-4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
InChI KeyQDCUBAFTOOPBFR-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 Point72.00 °C. @ 0.09 mm HgThe Good Scents Company Information System
Water Solubility16.47 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.790 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.033 g/LALOGPS
logP3.79ALOGPS
logP3.55ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity60.66 m³·mol⁻¹ChemAxon
Polarizability23.56 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]+149.85831661259
DarkChem[M-H]-150.83931661259
DeepCCS[M+H]+146.61230932474
DeepCCS[M-H]-143.94530932474
DeepCCS[M-2H]-179.84330932474
DeepCCS[M+Na]+155.38130932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl (??)-2-ethyl-3-phenylpropanoateCCOC(=O)C(CC)CC1=CC=CC=C11978.2Standard polar33892256
Ethyl (??)-2-ethyl-3-phenylpropanoateCCOC(=O)C(CC)CC1=CC=CC=C11396.5Standard non polar33892256
Ethyl (??)-2-ethyl-3-phenylpropanoateCCOC(=O)C(CC)CC1=CC=CC=C11472.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl (±)-2-ethyl-3-phenylpropanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-4900000000-10595cb403906e6bde9a2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl (±)-2-ethyl-3-phenylpropanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl (±)-2-ethyl-3-phenylpropanoate 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 (±)-2-ethyl-3-phenylpropanoate 10V, Positive-QTOFsplash10-0a4i-1690000000-cabf197b88d5a4794bf82016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl (±)-2-ethyl-3-phenylpropanoate 20V, Positive-QTOFsplash10-06tf-7920000000-55572803ae3590d60c572016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl (±)-2-ethyl-3-phenylpropanoate 40V, Positive-QTOFsplash10-0006-9200000000-85e4f5a22c2715fff2a12016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl (±)-2-ethyl-3-phenylpropanoate 10V, Negative-QTOFsplash10-0a4i-0490000000-91f6130c420c4c1151612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl (±)-2-ethyl-3-phenylpropanoate 20V, Negative-QTOFsplash10-0a4i-4930000000-b6de39e2953de8852ab42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl (±)-2-ethyl-3-phenylpropanoate 40V, Negative-QTOFsplash10-003u-9800000000-593701aae7bffbbfea2d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl (±)-2-ethyl-3-phenylpropanoate 10V, Negative-QTOFsplash10-0a4i-0290000000-398980cd04e87ba3c8d92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl (±)-2-ethyl-3-phenylpropanoate 20V, Negative-QTOFsplash10-002f-9810000000-cbbceaa6bf38d2ca212c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl (±)-2-ethyl-3-phenylpropanoate 40V, Negative-QTOFsplash10-004l-9300000000-082dd2631a43eebb00be2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl (±)-2-ethyl-3-phenylpropanoate 10V, Positive-QTOFsplash10-0006-9410000000-67d0664fcc2cdea171ed2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl (±)-2-ethyl-3-phenylpropanoate 20V, Positive-QTOFsplash10-0006-9600000000-8c3899b211cf24ef5e782021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl (±)-2-ethyl-3-phenylpropanoate 40V, Positive-QTOFsplash10-0006-9200000000-b2b45fcf02bb24e882882021-09-22Wishart 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 IDFDB016196
KNApSAcK IDNot Available
Chemspider ID56249
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62469
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1022601
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.