Record Information
Version1.0
Creation date2010-04-08 22:05:41 UTC
Update date2015-07-20 21:51:52 UTC
Primary IDFDB003196
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTetrahydrofurfuryl propionate
DescriptionFlavouring ingredient
CAS Number637-65-0
Structure
Thumb
Synonyms
SynonymSource
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
(+/-)-Tetrahydrofurfuryl propionatebiospider
Tetrahydrofurfuryl propionatebiospider
Predicted 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC8H14O3
IUPAC nameoxolan-2-ylmethyl propanoate
InChI IdentifierInChI=1S/C8H14O3/c1-2-8(9)11-6-7-4-3-5-10-7/h7H,2-6H2,1H3
InChI KeyFMKCDSXOYLTWBR-UHFFFAOYSA-N
Isomeric SMILESCCC(=O)OCC1CCCO1
Average Molecular Weight158.195
Monoisotopic Molecular Weight158.094294314
Classification
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 60.74%; H 8.92%; O 30.34%DFC
Melting PointNot Available
Boiling PointBp3 85-87°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 Indexn23D 1.4370DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9000000000-32e9a1d39997c3b8db61View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9000000000-32e9a1d39997c3b8db61View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05dl-9100000000-ce381fb893b89898caffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9700000000-616ceef04d29760de92aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-9100000000-a5fecb7bf206082fd1ffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9000000000-58b4d50ed2d2ee87ae29View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0ab9-9500000000-0d10cd638472155f8ddaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fr-9100000000-1174e03c7a45cc12e365View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-9000000000-ff27adfdcf01e94efd71View in MoNA
ChemSpider ID55129
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61183
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31177
CRC / DFC (Dictionary of Food Compounds) IDCST45-X:CST54-Z
EAFUS ID3634
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1034911
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
oily
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
paint
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
violet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
leaf
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tropical
  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