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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:28 UTC
Update Date2021-09-14 15:47:13 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

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility16.9 g/LALOGPS
logP1.03ALOGPS
logP1.04ChemAxon
logS-0.97ALOGPS
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

Collision Cross Sections

NameAdductTypeData SourceValueReference
DarkChem[M+H]+PredictedNot Available136.25231661259
DarkChem[M-H]-PredictedNot Available133.86531661259

Retention Indices

Underivatized

Not Available

Derivatized

Not Available
Spectra

GC-MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9000000000-32e9a1d39997c3b8db612017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9000000000-32e9a1d39997c3b8db612018-05-18View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05dl-9100000000-ce381fb893b89898caff2017-09-01View Spectrum

LC-MS/MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9700000000-616ceef04d29760de92a2015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-9100000000-a5fecb7bf206082fd1ff2015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9000000000-58b4d50ed2d2ee87ae292015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ab9-9500000000-0d10cd638472155f8dda2015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fr-9100000000-1174e03c7a45cc12e3652015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-9000000000-ff27adfdcf01e94efd712015-04-25View 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
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.. .