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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:28 UTC
Update Date2021-10-13 06:14:00 UTC
HMDB IDHMDB0031177
Secondary Accession Numbers
  • HMDB31177
Metabolite Identification
Common NameTetrahydrofurfuryl propionate
DescriptionTetrahydrofurfuryl propionate belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. Tetrahydrofurfuryl propionate is a fruity, leaf, and oily tasting compound. Based on a literature review very few articles have been published on Tetrahydrofurfuryl propionate.
Structure
Data?1563862092
Synonyms
ValueSource
Tetrahydrofurfuryl propionic acidGenerator
(+/-)-tetrahydrofurfuryl propionateHMDB
2-Furanemethanol, tetrahydro-, propanoateHMDB
2-Furanmethanol, tetrahydro-, 2-propanoateHMDB
2-Furanmethanol, tetrahydro-, propanoateHMDB
2-Tetrahydrofurylmethyl propionateHMDB
DL-Tetrahydrofurfuryl propionateHMDB
FEMA 3058HMDB
Furfuryl alcohol, tetrahydro-, propionateHMDB
N-Butyric acid tetrahydrofurfuryl esterHMDB
N-Propionic acid tetrahydrofurfuryl esterHMDB
Propionic acid, tetrahydrofurfuryl esterHMDB
tetrahydro-2-Furanmethyl propanoateHMDB
tetrahydro-2-Furanylmethyl propionateHMDB
Tetrahydrofurfuryl alcohol propionateHMDB
Tetrahydrofurfuryl propanoateHMDB
(Oxolan-2-yl)methyl propanoic acidGenerator
Chemical FormulaC8H14O3
Average Molecular Weight158.195
Monoisotopic Molecular Weight158.094294314
IUPAC Nameoxolan-2-ylmethyl propanoate
Traditional Nameoxolan-2-ylmethyl propanoate
CAS Registry Number637-65-0
SMILES
CCC(=O)OCC1CCCO1
InChI Identifier
InChI=1S/C8H14O3/c1-2-8(9)11-6-7-4-3-5-10-7/h7H,2-6H2,1H3
InChI KeyFMKCDSXOYLTWBR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrahydrofurans
Sub ClassNot Available
Direct ParentTetrahydrofurans
Alternative Parents
Substituents
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point205.00 to 207.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP0.858 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility16.9 g/LALOGPS
logP10(1.03) g/LALOGPS
logP10(1.04) g/LChemAxon
logS10(-0.97) g/LALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity40.29 m³·mol⁻¹ChemAxon
Polarizability17.38 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+136.25231661259
DarkChem[M-H]-133.86531661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Tetrahydrofurfuryl propionate EI-B (Non-derivatized)splash10-00di-9000000000-32e9a1d39997c3b8db612017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Tetrahydrofurfuryl propionate EI-B (Non-derivatized)splash10-00di-9000000000-32e9a1d39997c3b8db612018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tetrahydrofurfuryl propionate GC-MS (Non-derivatized) - 70eV, Positivesplash10-05dl-9100000000-ce381fb893b89898caff2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tetrahydrofurfuryl 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 - Tetrahydrofurfuryl propionate 10V, Negative-QTOFsplash10-0ab9-9500000000-0d10cd638472155f8dda2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahydrofurfuryl propionate 20V, Negative-QTOFsplash10-05fr-9100000000-1174e03c7a45cc12e3652015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahydrofurfuryl propionate 40V, Negative-QTOFsplash10-0ab9-9000000000-ff27adfdcf01e94efd712015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahydrofurfuryl propionate 10V, Negative-QTOFsplash10-00di-9200000000-d11f8dc9d33787ec6e7a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahydrofurfuryl propionate 20V, Negative-QTOFsplash10-00di-9000000000-b4f05a81ea82cae3d3f82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahydrofurfuryl propionate 40V, Negative-QTOFsplash10-01bc-9000000000-95605294ee8cee0c8c822021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahydrofurfuryl propionate 10V, Positive-QTOFsplash10-0a4i-9700000000-616ceef04d29760de92a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahydrofurfuryl propionate 20V, Positive-QTOFsplash10-0a4r-9100000000-a5fecb7bf206082fd1ff2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahydrofurfuryl propionate 40V, Positive-QTOFsplash10-0a6r-9000000000-58b4d50ed2d2ee87ae292015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahydrofurfuryl propionate 10V, Positive-QTOFsplash10-052r-9100000000-c046a2656b8120fc9d652021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahydrofurfuryl propionate 20V, Positive-QTOFsplash10-052u-9000000000-33e7309fb2af4386dc452021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrahydrofurfuryl propionate 40V, Positive-QTOFsplash10-052o-9000000000-0350c2a2019f202e31682021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB003196
KNApSAcK IDNot Available
Chemspider ID55129
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61183
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1034911
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.. .