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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:57:25 UTC
Update Date2023-02-21 17:24:34 UTC
HMDB IDHMDB0035017
Secondary Accession Numbers
  • HMDB35017
Metabolite Identification
Common Name2-Phenylethyl 3-methylbutanoate
Description2-Phenylethyl 3-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 3-methylbutanoate.
Structure
Data?1677000274
Synonyms
ValueSource
2-Phenylethyl 3-methylbutanoic acidGenerator
2-Phenylethyl 3-methylbutirateHMDB
2-Phenylethyl isopentanoateHMDB
2-Phenylethyl isovalerateHMDB
Benzyl carbinyl isovalerianateHMDB
Benzylcarbinyl 3-methylbutanoateHMDB
Benzylcarbinyl isopentanoateHMDB
Benzylcarbinyl isovalerateHMDB
beta -Phenylethyl isovalerateHMDB
beta-Phenylethyl isovalerateHMDB
Butanoic acid, 3-methyl-, 2-phenylethyl esterHMDB
FEMA 2871HMDB
Isovaleric acid, phenethyl esterHMDB
Phenethyl 3-methylbutyrateHMDB
Phenethyl isopentanoateHMDB
Phenethyl isovalerateHMDB, MeSH
Phenethyl isovalerianateHMDB
Phenyl ethyl 3-methyl-butanoateHMDB
Phenylethyl 3-methylbutyrateHMDB
Phenylethyl isovalerateHMDB
2-Phenylethyl 3-methylbutanoatePhytoBank
2-Phenylethyl 3-methylbutyratePhytoBank
Phenylethyl 3-methylbutanoatePhytoBank
β-Phenylethyl isovaleratePhytoBank
Chemical FormulaC13H18O2
Average Molecular Weight206.2808
Monoisotopic Molecular Weight206.13067982
IUPAC Name2-phenylethyl 3-methylbutanoate
Traditional Name2-phenylethyl 3-methylbutanoate
CAS Registry Number140-26-1
SMILES
CC(C)CC(=O)OCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C13H18O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChI KeyJIMGVOCOYZFDKB-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
Physiological effect
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point263.00 to 264.00 °C. @ 760.00 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 Solubility0.021 g/LALOGPS
logP3.65ALOGPS
logP3.37ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity60.56 m³·mol⁻¹ChemAxon
Polarizability23.91 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]+148.99131661259
DarkChem[M-H]-147.04131661259
DeepCCS[M+H]+148.02930932474
DeepCCS[M-H]-144.63830932474
DeepCCS[M-2H]-181.43430932474
DeepCCS[M+Na]+157.02130932474
AllCCS[M+H]+147.032859911
AllCCS[M+H-H2O]+143.132859911
AllCCS[M+NH4]+150.632859911
AllCCS[M+Na]+151.632859911
AllCCS[M-H]-152.132859911
AllCCS[M+Na-2H]-152.732859911
AllCCS[M+HCOO]-153.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Phenylethyl 3-methylbutanoateCC(C)CC(=O)OCCC1=CC=CC=C11993.7Standard polar33892256
2-Phenylethyl 3-methylbutanoateCC(C)CC(=O)OCCC1=CC=CC=C11439.2Standard non polar33892256
2-Phenylethyl 3-methylbutanoateCC(C)CC(=O)OCCC1=CC=CC=C11507.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Phenylethyl 3-methylbutanoate EI-B (Non-derivatized)splash10-0udi-7900000000-baa61a546a03d2c7b7c32017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Phenylethyl 3-methylbutanoate EI-B (Non-derivatized)splash10-0udi-7900000000-baa61a546a03d2c7b7c32018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenylethyl 3-methylbutanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9300000000-8a7bc5db4e852eb63cf72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenylethyl 3-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 3-methylbutanoate 10V, Positive-QTOFsplash10-0a4i-7690000000-2995d33bda3b8672ee4d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl 3-methylbutanoate 20V, Positive-QTOFsplash10-0a4l-9600000000-416b39213a2f1e4f1b552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl 3-methylbutanoate 40V, Positive-QTOFsplash10-0a4l-9200000000-d881570d505b604bad572016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl 3-methylbutanoate 10V, Negative-QTOFsplash10-0a59-8490000000-e6639a9b1eea11b2660b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl 3-methylbutanoate 20V, Negative-QTOFsplash10-0zgi-9610000000-35cdbe3ab074f1b267252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl 3-methylbutanoate 40V, Negative-QTOFsplash10-0kau-9100000000-c31158f98394d43de06a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl 3-methylbutanoate 10V, Negative-QTOFsplash10-0a4i-1290000000-86dc4db1084e860308752021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl 3-methylbutanoate 20V, Negative-QTOFsplash10-0udl-9500000000-3fc3ffe095f418d590072021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl 3-methylbutanoate 40V, Negative-QTOFsplash10-05n3-9000000000-a4f25530557439c258b52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl 3-methylbutanoate 10V, Positive-QTOFsplash10-0a4i-0900000000-66961cfbe4714f0652522021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl 3-methylbutanoate 20V, Positive-QTOFsplash10-0a4i-5900000000-3c6d5489812697a5ff312021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylethyl 3-methylbutanoate 40V, Positive-QTOFsplash10-0a4l-9600000000-e6df26ae64840ab690212021-09-24Wishart 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 IDFDB013622
KNApSAcK IDNot Available
Chemspider ID8462
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8792
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1010091
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.