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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:34:30 UTC
Update Date2022-03-07 02:52:24 UTC
HMDB IDHMDB0030060
Secondary Accession Numbers
  • HMDB30060
Metabolite Identification
Common NameMethyl 3-phenylpropanoate
DescriptionMethyl 3-phenylpropanoate 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 Methyl 3-phenylpropanoate.
Structure
Data?1563861931
Synonyms
ValueSource
Methyl 3-phenylpropanoic acidGenerator
Benzenepropanoic acid, methyl esterHMDB
beta -Phenylpropionic acid methyl esterHMDB
beta-Phenylpropionic acid methyl esterHMDB
Dihydromethyl cinnamateHMDB
FEMA 2741HMDB
Hydrocinnamic acid, methyl esterHMDB
Hydrocinnamic acid, methyl ester (8ci)HMDB
Methyl (3-phenyi) propanoateHMDB
Methyl 3-phenylpropionateHMDB
Methyl benzenepropanoateHMDB
Methyl beta -phenylpropionateHMDB
Methyl beta-phenylpropionateHMDB
Methyl dihydrocinnamateHMDB
Methyl esterof beta -phenylpropionic acidHMDB
Methyl hydrocinnamateHMDB
Methyl phenylpropionateHMDB
Chemical FormulaC10H12O2
Average Molecular Weight164.2011
Monoisotopic Molecular Weight164.083729628
IUPAC Namemethyl 3-phenylpropanoate
Traditional Namemethyl B-phenylpropionate
CAS Registry Number103-25-3
SMILES
COC(=O)CCC1=CC=CC=C1
InChI Identifier
InChI=1S/C10H12O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChI KeyRPUSRLKKXPQSGP-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
  • Methyl ester
  • 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

Biological location

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point91.00 to 92.00 °C. @ 4.00 mm HgThe Good Scents Company Information System
Water Solubility683.4 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.32Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.22 g/LALOGPS
logP2.35ALOGPS
logP2.2ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity46.74 m³·mol⁻¹ChemAxon
Polarizability18.14 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]+137.45631661259
DarkChem[M-H]-135.42631661259
DeepCCS[M+H]+134.62930932474
DeepCCS[M-H]-131.09230932474
DeepCCS[M-2H]-168.43930932474
DeepCCS[M+Na]+143.97830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl 3-phenylpropanoateCOC(=O)CCC1=CC=CC=C11903.0Standard polar33892256
Methyl 3-phenylpropanoateCOC(=O)CCC1=CC=CC=C11201.3Standard non polar33892256
Methyl 3-phenylpropanoateCOC(=O)CCC1=CC=CC=C11323.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Methyl 3-phenylpropanoate EI-B (Non-derivatized)splash10-0udl-5900000000-bf39f462c471652299ef2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl 3-phenylpropanoate EI-B (Non-derivatized)splash10-0udl-6900000000-cfb1ebefaa118add33f22017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl 3-phenylpropanoate EI-B (Non-derivatized)splash10-0udl-6900000000-e9a28be25660348684ac2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl 3-phenylpropanoate EI-B (Non-derivatized)splash10-0udl-9800000000-ef5836e3dba1d1460b3b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl 3-phenylpropanoate EI-B (Non-derivatized)splash10-0udl-5900000000-73becd76a83f69a5aad92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl 3-phenylpropanoate EI-B (Non-derivatized)splash10-0udl-5900000000-bf39f462c471652299ef2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl 3-phenylpropanoate EI-B (Non-derivatized)splash10-0udl-6900000000-cfb1ebefaa118add33f22018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl 3-phenylpropanoate EI-B (Non-derivatized)splash10-0udl-6900000000-e9a28be25660348684ac2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl 3-phenylpropanoate EI-B (Non-derivatized)splash10-0udl-9800000000-ef5836e3dba1d1460b3b2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl 3-phenylpropanoate EI-B (Non-derivatized)splash10-0udl-5900000000-73becd76a83f69a5aad92018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 3-phenylpropanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9800000000-e7eaadddaafce0253cc92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 3-phenylpropanoate 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 - Methyl 3-phenylpropanoate 10V, Negative-QTOFsplash10-03di-0900000000-cc849b8e70188f5c765d2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-phenylpropanoate 20V, Negative-QTOFsplash10-03e9-0900000000-f59b887a960d36e2174f2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-phenylpropanoate 40V, Negative-QTOFsplash10-001i-4900000000-5b14842233d28dc6a57d2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-phenylpropanoate 10V, Negative-QTOFsplash10-01q9-0900000000-91b80aa75a90b4dfc8d02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-phenylpropanoate 20V, Negative-QTOFsplash10-0a4i-2900000000-83c699c4866a089dde722021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-phenylpropanoate 40V, Negative-QTOFsplash10-004i-9100000000-5e94e0c0f2fefbc090f62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-phenylpropanoate 10V, Positive-QTOFsplash10-00lr-0900000000-fd0a63e4dc74a837a81b2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-phenylpropanoate 20V, Positive-QTOFsplash10-00lr-1900000000-c15d2ded24ff3daeefb82015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-phenylpropanoate 40V, Positive-QTOFsplash10-0a4i-8900000000-4a1c736c0737fb6530452015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-phenylpropanoate 10V, Positive-QTOFsplash10-052f-6900000000-69166fdf87314734bd4e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-phenylpropanoate 20V, Positive-QTOFsplash10-052f-9500000000-c923f24e5aeba30fb9782021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 3-phenylpropanoate 40V, Positive-QTOFsplash10-002f-9200000000-499b79cf3a08626186f02021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB001368
KNApSAcK IDNot Available
Chemspider ID7360
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7643
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1032981
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.