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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:58:20 UTC
Update Date2019-07-23 06:24:37 UTC
HMDB IDHMDB0037713
Secondary Accession Numbers
  • HMDB37713
Metabolite Identification
Common NameOctyl phenylacetate
DescriptionOctyl phenylacetate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on Octyl phenylacetate.
Structure
Data?1563863077
Synonyms
ValueSource
Octyl phenylacetic acidGenerator
Acetic acid, phenyl-, octyl esterHMDB
Benzeneacetic acid, octyl esterHMDB
FEMA 2812HMDB
Octyl alpha-toluateHMDB
Octyl benzeneacetateHMDB
Chemical FormulaC16H24O2
Average Molecular Weight248.3606
Monoisotopic Molecular Weight248.177630012
IUPAC Nameoctyl 2-phenylacetate
Traditional Nameoctyl 2-phenylacetate
CAS Registry Number122-45-2
SMILES
CCCCCCCCOC(=O)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C16H24O2/c1-2-3-4-5-6-10-13-18-16(17)14-15-11-8-7-9-12-15/h7-9,11-12H,2-6,10,13-14H2,1H3
InChI KeyVGYPAVUJUMQTGE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohol esters
Direct ParentFatty alcohol esters
Alternative Parents
Substituents
  • Fatty alcohol 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 PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00077 g/LALOGPS
logP10(5.5) g/LALOGPS
logP10(4.86) g/LChemAxon
logS10(-5.5) g/LALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity74.41 m³·mol⁻¹ChemAxon
Polarizability30.56 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+161.15931661259
DarkChem[M-H]-160.94331661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Octyl phenylacetate EI-B (Non-derivatized)splash10-0006-9100000000-c9aa0ac707d694f5661f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octyl phenylacetate EI-B (Non-derivatized)splash10-0006-9100000000-c9aa0ac707d694f5661f2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octyl phenylacetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-d4a497a0a077e4c870f22017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octyl phenylacetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octyl phenylacetate 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 - Octyl phenylacetate 10V, Positive-QTOFsplash10-0002-2790000000-6785ff681aa684dd7af92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl phenylacetate 20V, Positive-QTOFsplash10-03xr-4910000000-f6e9940254355a5f7ecf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl phenylacetate 40V, Positive-QTOFsplash10-0006-9200000000-402237fd57553506198f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl phenylacetate 10V, Negative-QTOFsplash10-00kb-0970000000-7eb9667ada76cb6f2c572016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl phenylacetate 20V, Negative-QTOFsplash10-014r-1910000000-2289a15d8a875601dda22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl phenylacetate 40V, Negative-QTOFsplash10-014i-5900000000-d9be7b0235501e7854a92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl phenylacetate 10V, Positive-QTOFsplash10-0002-1390000000-ced7676c43ed5987d4f82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl phenylacetate 20V, Positive-QTOFsplash10-0006-9200000000-e75cfe6f4216edcc19562021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl phenylacetate 40V, Positive-QTOFsplash10-0006-9300000000-6562825e1fe79cfff5b22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl phenylacetate 10V, Negative-QTOFsplash10-0002-2290000000-38fd8f2b1d514c138a742021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl phenylacetate 20V, Negative-QTOFsplash10-0007-9550000000-9c40d079b6c31df9cead2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl phenylacetate 40V, Negative-QTOFsplash10-0006-9200000000-edfc143ebe6c503f5a9b2021-09-24Wishart 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 IDFDB016841
KNApSAcK IDNot Available
Chemspider ID55009
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61050
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.