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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:18:48 UTC
Update Date2022-03-07 02:54:07 UTC
HMDB IDHMDB0034471
Secondary Accession Numbers
  • HMDB34471
Metabolite Identification
Common Name3-Phenylpropyl formate
Description3-Phenylpropyl formate belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 3-Phenylpropyl formate is a sweet, cinnamon, and floral tasting compound. Based on a literature review very few articles have been published on 3-Phenylpropyl formate.
Structure
Data?1563862568
Synonyms
ValueSource
3-Phenylpropyl formic acidGenerator
1-Phenyl-3-formyloxypropaneHMDB
1-Propanol, 3-phenyl-, formateHMDB
3-Phenyl-1-propyl formateHMDB
3-Phenylpropyl methanoateHMDB
Benzenepropanol, 1-formateHMDB
Benzenepropanol, formateHMDB
FEMA 2895HMDB
gamma-Phenylpropyl formateHMDB
gamma-PhenylpropylformateHMDB
Hydrocinnamyl formateHMDB
Hydrocinnamyl methanoateHMDB
Phenylpropyl formateHMDB
Chemical FormulaC10H12O2
Average Molecular Weight164.2011
Monoisotopic Molecular Weight164.083729628
IUPAC Name3-phenylpropyl formate
Traditional Namebenzenepropanol, formate
CAS Registry Number104-64-3
SMILES
O=COCCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C10H12O2/c11-9-12-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2
InChI KeyAMHRXSOVSAQOKL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • 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 Point238.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility465 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.387 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP2.58ALOGPS
logP2.33ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity46.89 m³·mol⁻¹ChemAxon
Polarizability18.16 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]+136.36831661259
DarkChem[M-H]-132.87231661259
DeepCCS[M+H]+137.87230932474
DeepCCS[M-H]-134.32230932474
DeepCCS[M-2H]-171.84230932474
DeepCCS[M+Na]+147.21830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Phenylpropyl formateO=COCCCC1=CC=CC=C11963.3Standard polar33892256
3-Phenylpropyl formateO=COCCCC1=CC=CC=C11227.8Standard non polar33892256
3-Phenylpropyl formateO=COCCCC1=CC=CC=C11361.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Phenylpropyl formate GC-MS (Non-derivatized) - 70eV, Positivesplash10-05mo-9600000000-f4ec59fc54c6b621da292017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Phenylpropyl formate 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 formate 10V, Positive-QTOFsplash10-014i-1900000000-89e92b1819865dd2e3ba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropyl formate 20V, Positive-QTOFsplash10-014i-4900000000-6b8b34d32f71fc28b4c62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropyl formate 40V, Positive-QTOFsplash10-00kf-9400000000-34a0bd47832130444f6c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropyl formate 10V, Negative-QTOFsplash10-03di-1900000000-644d430e70554cf58e672016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropyl formate 20V, Negative-QTOFsplash10-03dl-8900000000-5f40b3370ea10720fa372016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropyl formate 40V, Negative-QTOFsplash10-0006-9200000000-c0a68b98d5032399b4012016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropyl formate 10V, Negative-QTOFsplash10-014i-2900000000-379db8fe0024addd50402021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropyl formate 20V, Negative-QTOFsplash10-00kf-9700000000-ff572e53855b5c0ed95f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropyl formate 40V, Negative-QTOFsplash10-0006-9000000000-56e39c90731e9202e43b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropyl formate 10V, Positive-QTOFsplash10-0aou-3900000000-f2a9b9e4f43b73d9d4aa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropyl formate 20V, Positive-QTOFsplash10-00kf-9400000000-4905f71411139dab27742021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropyl formate 40V, Positive-QTOFsplash10-0006-9000000000-287d9d9c6ac41bd99a392021-09-22Wishart 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 IDFDB012881
KNApSAcK IDNot Available
Chemspider ID54971
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61010
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1017641
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.. .