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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:18:42 UTC
Update Date2023-02-21 17:24:18 UTC
HMDB IDHMDB0034469
Secondary Accession Numbers
  • HMDB34469
Metabolite Identification
Common Name2-Phenylpropyl butyrate
Description2-Phenylpropyl butyrate 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-Phenylpropyl butyrate.
Structure
Data?1677000258
Synonyms
ValueSource
2-Phenylpropyl butyric acidGenerator
Butanoic acid, 2-phenylpropyl esterHMDB
FEMA 2891HMDB
2-Phenylpropyl butanoic acidGenerator
Chemical FormulaC13H18O2
Average Molecular Weight206.2808
Monoisotopic Molecular Weight206.13067982
IUPAC Name2-phenylpropyl butanoate
Traditional Name2-phenylpropyl butanoate
CAS Registry Number80866-83-7
SMILES
CCCC(=O)OCC(C)C1=CC=CC=C1
InChI Identifier
InChI=1S/C13H18O2/c1-3-7-13(14)15-10-11(2)12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3
InChI KeySKLXPNZDCBPHCS-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 Point268.00 to 272.00 °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
logP3.75ALOGPS
logP3.45ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity60.48 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]+148.19931661259
DarkChem[M-H]-145.67331661259
DeepCCS[M+H]+147.67830932474
DeepCCS[M-H]-145.07830932474
DeepCCS[M-2H]-180.84530932474
DeepCCS[M+Na]+156.38330932474
AllCCS[M+H]+148.432859911
AllCCS[M+H-H2O]+144.532859911
AllCCS[M+NH4]+152.032859911
AllCCS[M+Na]+153.032859911
AllCCS[M-H]-152.432859911
AllCCS[M+Na-2H]-153.232859911
AllCCS[M+HCOO]-154.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Phenylpropyl butyrateCCCC(=O)OCC(C)C1=CC=CC=C11946.9Standard polar33892256
2-Phenylpropyl butyrateCCCC(=O)OCC(C)C1=CC=CC=C11421.9Standard non polar33892256
2-Phenylpropyl butyrateCCCC(=O)OCC(C)C1=CC=CC=C11512.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenylpropyl butyrate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-5900000000-fccab76b563e7fdbf0d92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenylpropyl butyrate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Phenylpropyl butyrate 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-Phenylpropyl butyrate 10V, Positive-QTOFsplash10-0aor-4960000000-f886187f46aa3729e0dd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylpropyl butyrate 20V, Positive-QTOFsplash10-014i-7900000000-e1c6a0a7feeb2a82bc582016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylpropyl butyrate 40V, Positive-QTOFsplash10-0gbc-7900000000-27c965f491cfa021d7a62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylpropyl butyrate 10V, Negative-QTOFsplash10-0aor-8390000000-8612ffd30c0715ffa20e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylpropyl butyrate 20V, Negative-QTOFsplash10-0670-9410000000-c11d4a80c87a915150222016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylpropyl butyrate 40V, Negative-QTOFsplash10-05ox-9200000000-8cb75198561e51792ba12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylpropyl butyrate 10V, Positive-QTOFsplash10-0aor-3910000000-1efa5d8c856d34675ba32021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylpropyl butyrate 20V, Positive-QTOFsplash10-014l-7900000000-436ee4d5198e6c2bc0632021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylpropyl butyrate 40V, Positive-QTOFsplash10-0693-6900000000-6172bc9ef78727cc5ae62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylpropyl butyrate 10V, Negative-QTOFsplash10-000i-9110000000-a2bad12b53f6f5cccf5e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylpropyl butyrate 20V, Negative-QTOFsplash10-000i-9000000000-00a01e01f8a9d21313d52021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Phenylpropyl butyrate 40V, Negative-QTOFsplash10-00ou-9000000000-e2bea68670606cd597c22021-09-25Wishart 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 IDFDB012879
KNApSAcK IDNot Available
Chemspider ID500978
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound576263
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1033791
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.