Back to Compounds

Showing Compound 3-Phenylpropyl formate (FDB012881)

Record Information
Version1.0
Creation date2010-04-08 22:10:24 UTC
Update date2018-05-28 23:39:52 UTC
Primary IDFDB012881
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number104-64-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
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
3-Phenylpropyl formatedb_source
Gamma-phenylpropyl formatebiospider
Gamma-phenylpropylformatebiospider
Predicted 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
Chemical FormulaC10H12O2
IUPAC name3-phenylpropyl formate
InChI IdentifierInChI=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
Isomeric SMILESO=COCCCC1=CC=CC=C1
Average Molecular Weight164.2011
Monoisotopic Molecular Weight164.083729628
Classification
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

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 73.15%; H 7.37%; O 19.49%DFC
Melting PointNot Available
Boiling PointBp 238°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd 1.04DFC
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3-Phenylpropyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05mo-9600000000-f4ec59fc54c6b621da29Spectrum
Predicted GC-MS3-Phenylpropyl formate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1900000000-89e92b1819865dd2e3ba2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-4900000000-6b8b34d32f71fc28b4c62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9400000000-34a0bd47832130444f6c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1900000000-644d430e70554cf58e672016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dl-8900000000-5f40b3370ea10720fa372016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-c0a68b98d5032399b4012016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-2900000000-379db8fe0024addd50402021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kf-9700000000-ff572e53855b5c0ed95f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-56e39c90731e9202e43b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0aou-3900000000-f2a9b9e4f43b73d9d4aa2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kf-9400000000-4905f71411139dab27742021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-287d9d9c6ac41bd99a392021-09-22View Spectrum
NMRNot Available
ChemSpider ID54971
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61010
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34471
CRC / DFC (Dictionary of Food Compounds) IDHDZ15-U:HMY28-G
EAFUS ID3024
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1017641
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
honey
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
hyacinth
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cinnamon
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference