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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:59:03 UTC
Update Date2023-02-21 17:28:38 UTC
HMDB IDHMDB0041315
Secondary Accession Numbers
  • HMDB41315
Metabolite Identification
Common NameCinnamyl propionate
DescriptionCinnamyl propionate belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. Cinnamyl propionate is a sweet, balsam, and fruity tasting compound. Based on a literature review a small amount of articles have been published on Cinnamyl propionate.
Structure
Data?1677000518
Synonyms
ValueSource
Cinnamyl propionic acidGenerator
(2E)-3-Phenyl-2-propenyl propionateHMDB
2-Propen-1-ol, 3-phenyl-, 1-propanoateHMDB
2-Propen-1-ol, 3-phenyl-, propanoateHMDB
3-Phenyl-2-propen-1-ol propanoateHMDB
3-Phenyl-2-propen-1-yl propionateHMDB
3-Phenyl-2-propenyl propanoateHMDB
3-Phenyl-2-propenyl propionateHMDB
3-Phenylallyl propionateHMDB
Cinnamyl alcohol, propionateHMDB
Cinnamyl N-propionateHMDB
FEMA 2301HMDB
gamma-Phenylallyl propionateHMDB
Propionic acid, cinnamyl esterHMDB
trans-Cinnamyl propionateHMDB
(2Z)-3-Phenylprop-2-en-1-yl propanoic acidGenerator
Chemical FormulaC12H14O2
Average Molecular Weight190.2384
Monoisotopic Molecular Weight190.099379692
IUPAC Name(2Z)-3-phenylprop-2-en-1-yl propanoate
Traditional Name(2Z)-3-phenylprop-2-en-1-yl propanoate
CAS Registry Number103-56-0
SMILES
CCC(=O)OC\C=C/C1=CC=CC=C1
InChI Identifier
InChI=1S/C12H14O2/c1-2-12(13)14-10-6-9-11-7-4-3-5-8-11/h3-9H,2,10H2,1H3/b9-6-
InChI KeyKGDJMNKPBUNHGY-TWGQIWQCSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassStyrenes
Direct ParentStyrenes
Alternative Parents
Substituents
  • Styrene
  • 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
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point288.00 to 289.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility68.97 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.150 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.079 g/LALOGPS
logP3.36ALOGPS
logP2.96ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity56.97 m³·mol⁻¹ChemAxon
Polarizability21.61 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]+146.94531661259
DarkChem[M-H]-143.4931661259
DeepCCS[M+H]+139.17230932474
DeepCCS[M-H]-136.67330932474
DeepCCS[M-2H]-172.04230932474
DeepCCS[M+Na]+147.30530932474
AllCCS[M+H]+142.232859911
AllCCS[M+H-H2O]+138.132859911
AllCCS[M+NH4]+146.032859911
AllCCS[M+Na]+147.132859911
AllCCS[M-H]-145.932859911
AllCCS[M+Na-2H]-146.632859911
AllCCS[M+HCOO]-147.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Cinnamyl propionateCCC(=O)OC\C=C/C1=CC=CC=C12240.8Standard polar33892256
Cinnamyl propionateCCC(=O)OC\C=C/C1=CC=CC=C11485.4Standard non polar33892256
Cinnamyl propionateCCC(=O)OC\C=C/C1=CC=CC=C11582.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Cinnamyl propionate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0690-9700000000-0d124e6af5d8961219162017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Cinnamyl propionate 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 - Cinnamyl propionate 10V, Positive-QTOFsplash10-00kf-3900000000-3f355a1660e018826a802017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl propionate 20V, Positive-QTOFsplash10-014i-4900000000-5ee29569df7524dd8d052017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl propionate 40V, Positive-QTOFsplash10-0pvu-9300000000-c9eac3478fdb92cd72fa2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl propionate 10V, Negative-QTOFsplash10-052r-6900000000-34db6b3e07f4dfc619d32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl propionate 20V, Negative-QTOFsplash10-05fr-9300000000-784f3c72c00a1b2ea4d42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl propionate 40V, Negative-QTOFsplash10-0a4i-9300000000-f4bc926420b98cac86732017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl propionate 10V, Negative-QTOFsplash10-00xr-8900000000-a8e323cd69df11ce43b92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl propionate 20V, Negative-QTOFsplash10-0gi0-7900000000-af8dd47d99174b202c772021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl propionate 40V, Negative-QTOFsplash10-0ab9-9000000000-e5bfe909dfc5d1ed5d482021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl propionate 10V, Positive-QTOFsplash10-014i-1900000000-fb7193a1ab5bdeada7912021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl propionate 20V, Positive-QTOFsplash10-014l-2900000000-b9651719d5d6041227182021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Cinnamyl propionate 40V, Positive-QTOFsplash10-014l-9700000000-3c6bcc63de597786d9822021-09-22Wishart 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
  • 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 IDFDB021234
KNApSAcK IDNot Available
Chemspider ID30777555
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound57500615
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1024271
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .