Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:11:37 UTC
Update date2015-07-20 23:14:06 UTC
Primary IDFDB015042
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTetrahydrofurfuryl butyrate
DescriptionFlavouring agent with heavy sweet odour resembling apricot/pineapple
CAS Number92345-48-7
Structure
Thumb
Synonyms
SynonymSource
(Oxolan-2-yl)methyl butanoic acidGenerator
(Tetrahydro-2-furanyl)methyl butanoateHMDB
(Tetrahydro-2-furyl)methyl butyrateHMDB
Butanoic acid, (tetrahydro-2-furanyl)methyl esterHMDB
Butanoic acid, 2-tetrahydrofurylmethyl esterHMDB
Butyric acid, tetrahydrofurfuryl esterHMDB
FEMA 3057HMDB
Tetrahydro-2-furylmethyl butanoateHMDB
Tetrahydrofurfuryl butyratedb_source
Predicted Properties
PropertyValueSource
Water Solubility6.85 g/LALOGPS
logP1.49ALOGPS
logP1.49ChemAxon
logS-1.4ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity44.9 m³·mol⁻¹ChemAxon
Polarizability19.31 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H16O3
IUPAC nameoxolan-2-ylmethyl butanoate
InChI IdentifierInChI=1S/C9H16O3/c1-2-4-9(10)12-7-8-5-3-6-11-8/h8H,2-7H2,1H3
InChI KeyDPZVDLFOAZNCBU-UHFFFAOYSA-N
Isomeric SMILESCCCC(=O)OCC1CCCO1
Average Molecular Weight172.2215
Monoisotopic Molecular Weight172.109944378
Classification
Description belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • 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 stateNot Available
Physical DescriptionNot Available
Mass CompositionC 62.77%; H 9.36%; O 27.87%DFC
Melting PointNot Available
Boiling PointBp 227°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd 1.01DFC
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9000000000-a9fd8fcc76090b5c73e9View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9000000000-a9fd8fcc76090b5c73e9View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000f-9200000000-01dae52b5a16d7c6ae3aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dr-6900000000-e498a49744767069028bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-9300000000-7ffe698d3169a04fa4b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-39b9bd368a69f027cac9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00dr-9800000000-4255f01f104f03cf2a8bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9100000000-77f70b2684b6f1af6373View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ko-9000000000-f67643afcf324799bdddView in MoNA
ChemSpider ID479603
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID551316
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36188
CRC / DFC (Dictionary of Food Compounds) IDCST45-X:JXY44-D
EAFUS ID3631
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1028401
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
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
musty
  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.
apricot
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pineapple
  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