Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:31:37 UTC
Update Date2022-03-07 02:54:54 UTC
HMDB IDHMDB0036390
Secondary Accession Numbers
  • HMDB36390
Metabolite Identification
Common Name3-Phenylpropyl hexanoate
Description3-Phenylpropyl hexanoate 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 3-Phenylpropyl hexanoate.
Structure
Data?1563862868
Synonyms
ValueSource
3-Phenylpropyl hexanoic acidGenerator
Hexanoic acid, 3-phenylpropyl esterHMDB
Chemical FormulaC15H22O2
Average Molecular Weight234.334
Monoisotopic Molecular Weight234.161979948
IUPAC Name3-phenylpropyl hexanoate
Traditional Name3-phenylpropyl hexanoate
CAS Registry Number6281-40-9
SMILES
CCCCCC(=O)OCCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C15H22O2/c1-2-3-5-12-15(16)17-13-8-11-14-9-6-4-7-10-14/h4,6-7,9-10H,2-3,5,8,11-13H2,1H3
InChI KeyRSOGLEKUVSFLMO-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 Point292.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1.47 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.965 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0024 g/LALOGPS
logP4.92ALOGPS
logP4.41ChemAxon
logS-5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity69.81 m³·mol⁻¹ChemAxon
Polarizability28.38 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]+158.7431661259
DarkChem[M-H]-157.86831661259
DeepCCS[M+H]+157.77330932474
DeepCCS[M-H]-154.04930932474
DeepCCS[M-2H]-190.85930932474
DeepCCS[M+Na]+166.61730932474
AllCCS[M+H]+157.232859911
AllCCS[M+H-H2O]+153.732859911
AllCCS[M+NH4]+160.432859911
AllCCS[M+Na]+161.432859911
AllCCS[M-H]-161.632859911
AllCCS[M+Na-2H]-162.332859911
AllCCS[M+HCOO]-163.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Phenylpropyl hexanoateCCCCCC(=O)OCCCC1=CC=CC=C12296.4Standard polar33892256
3-Phenylpropyl hexanoateCCCCCC(=O)OCCCC1=CC=CC=C11678.2Standard non polar33892256
3-Phenylpropyl hexanoateCCCCCC(=O)OCCCC1=CC=CC=C11751.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 3-Phenylpropyl hexanoate EI-B (Non-derivatized)splash10-014i-4900000000-ffb492a7384f4211f8372017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Phenylpropyl hexanoate EI-B (Non-derivatized)splash10-014i-4900000000-ffb492a7384f4211f8372018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Phenylpropyl hexanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-cd702d88b9c46ca4045d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Phenylpropyl hexanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Phenylpropyl hexanoate 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 - 3-Phenylpropyl hexanoate 10V, Positive-QTOFsplash10-000i-6490000000-bc94fe9f20d9449a5d1c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropyl hexanoate 20V, Positive-QTOFsplash10-014i-9710000000-4132770ee8897eb1eda22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropyl hexanoate 40V, Positive-QTOFsplash10-0006-9200000000-6342ba541d608cb7b8552016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropyl hexanoate 10V, Negative-QTOFsplash10-001j-6590000000-05f2a97cced32298037f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropyl hexanoate 20V, Negative-QTOFsplash10-014j-6910000000-35f6da851fc104ee0ca22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropyl hexanoate 40V, Negative-QTOFsplash10-066v-9300000000-86a656c0b2838666b9122016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropyl hexanoate 10V, Positive-QTOFsplash10-00kf-7900000000-29327d73f06126b9e4d02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropyl hexanoate 20V, Positive-QTOFsplash10-00kf-9500000000-342ae806a96e2bc3915a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropyl hexanoate 40V, Positive-QTOFsplash10-0006-9100000000-2e0bd9d544100fde46d12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropyl hexanoate 10V, Negative-QTOFsplash10-00l2-6940000000-dd0286fb5169384dce0d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropyl hexanoate 20V, Negative-QTOFsplash10-00mk-9400000000-cb98cc3bb1d4141e04802021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropyl hexanoate 40V, Negative-QTOFsplash10-0a4j-9000000000-1ff29dd997cdc02313052021-09-25Wishart 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 IDFDB015268
KNApSAcK IDNot Available
Chemspider ID192100
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound221417
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1017661
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.