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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:58:41 UTC
Update Date2021-10-13 07:06:58 UTC
HMDB IDHMDB0037720
Secondary Accession Numbers
  • HMDB37720
Metabolite Identification
Common Name2-Phenylethyl 2-methylbutanoate
Description2-Phenylethyl 2-methylbutanoate 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 2-Phenylethyl 2-methylbutanoate.
Structure
Data?1563863078
Synonyms
ValueSource
2-Phenylethyl 2-methylbutanoic acidGenerator
2-Phenylethyl 2-methylbutyrateHMDB
Benzylcarbinyl 2-methylbutyrateHMDB
beta-Phenethyl alpha-methylbutanoateHMDB
beta-Phenylethyl alpha-methylbutanoateHMDB
Butanoic acid, 2-methyl-, 2-phenylethyl esterHMDB
Butyric acid, 2-methyl-, phenethyl esterHMDB
FEMA 3632HMDB
Phenethyl 2-methylbutanoateHMDB
Phenethyl 2-methylbutyrateHMDB
Phenylethyl 2-methyl butyrateHMDB
Phenylethyl 2-methylbutanoateHMDB
Phenylethyl 2-methylbutyrateHMDB
Chemical FormulaC13H18O2
Average Molecular Weight206.2808
Monoisotopic Molecular Weight206.13067982
IUPAC Name2-phenylethyl 2-methylbutanoate
Traditional Name2-phenylethyl 2-methylbutanoate
CAS Registry Number24817-51-4
SMILES
CCC(C)C(=O)OCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C13H18O2/c1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3
InChI KeyKVKKTLBBYFABAZ-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

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point136.00 °C. @ 30.00 mm HgThe Good Scents Company Information System
Water Solubility16.47 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.671 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.029 g/LALOGPS
logP10(3.65) g/LALOGPS
logP10(3.62) g/LChemAxon
logS10(-3.8) g/LALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity60.58 m³·mol⁻¹ChemAxon
Polarizability23.97 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]+149.39331661259
DarkChem[M-H]-147.20831661259
DeepCCS[M+H]+147.71830932474
DeepCCS[M-H]-144.9130932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Phenylethyl 2-methylbutanoateCCC(C)C(=O)OCCC1=CC=CC=C12006.9Standard polar33892256
2-Phenylethyl 2-methylbutanoateCCC(C)C(=O)OCCC1=CC=CC=C11449.1Standard non polar33892256
2-Phenylethyl 2-methylbutanoateCCC(C)C(=O)OCCC1=CC=CC=C11503.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Phenylethyl 2-methylbutanoate EI-B (Non-derivatized)splash10-0udi-6900000000-9602626c2b75516351292017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Phenylethyl 2-methylbutanoate EI-B (Non-derivatized)splash10-0udi-6900000000-9602626c2b75516351292018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenylethyl 2-methylbutanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-9200000000-26dcd55b83a6b159b31f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenylethyl 2-methylbutanoate 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 2-methylbutanoate 10V, Positive-QTOFsplash10-0a4i-5490000000-f40c55f85625024805852016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl 2-methylbutanoate 20V, Positive-QTOFsplash10-0a4i-8910000000-b25aed1c06217f5ccdb82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl 2-methylbutanoate 40V, Positive-QTOFsplash10-0a4i-9100000000-47988ef21aa2dcfad86d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl 2-methylbutanoate 10V, Negative-QTOFsplash10-0a4i-2390000000-548b53c13d1cbc09e9d32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl 2-methylbutanoate 20V, Negative-QTOFsplash10-0zfr-9820000000-7ab3a073f011268cd7832016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl 2-methylbutanoate 40V, Negative-QTOFsplash10-0pbl-9100000000-e0543f0c5ca3c11e31f52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl 2-methylbutanoate 10V, Positive-QTOFsplash10-0a4i-2900000000-d6527cbf4cdab786572d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl 2-methylbutanoate 20V, Positive-QTOFsplash10-0a4i-9500000000-8a112db7bb9bf6c510142021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl 2-methylbutanoate 40V, Positive-QTOFsplash10-052f-9300000000-818706fab9296ddb16a22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl 2-methylbutanoate 10V, Negative-QTOFsplash10-0zfr-2950000000-0508d97c527de26672d02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl 2-methylbutanoate 20V, Negative-QTOFsplash10-0udl-9600000000-f7a4bc5d4e0dd7a676002021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl 2-methylbutanoate 40V, Negative-QTOFsplash10-0a4i-9000000000-5306b7278c66c69d5ac82021-09-23Wishart 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 IDFDB016849
KNApSAcK IDC00052658
Chemspider ID453710
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound520148
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1029302
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.