Record Information
Version1.0
Creation date2010-04-08 22:05:41 UTC
Update date2018-05-28 23:11:01 UTC
Primary IDFDB003193
Secondary Accession Numbers
  • FDB003194
  • FDB019427
Chemical Information
FooDB NameTetrahydro-2-furanmethanol
DescriptionTetrahydro-2-furanmethanol, also known as 2-hydroxymethyl-tetrahydrofuran or THFA, 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. Tetrahydro-2-furanmethanol is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number97-99-4
Structure
Thumb
Synonyms
SynonymSource
2-(Hydroxymethyl)tetrahydrofuranChEBI
Tetrahydro-2-furancarbinolChEBI
Tetrahydro-2-furanylmethanolChEBI
Tetrahydro-2-furfuryl alcoholChEBI
Tetrahydrofuryl carbinolChEBI
THFAChEBI
2-Hydroxymethyl-tetrahydrofuranHMDB
2-HydroxymethyltetrahydrofuranHMDB
alpha-Tetrahydrofurfuryl alcoholHMDB
FEMA 3056HMDB
Oxolan-2-methanolHMDB
Qo tetrahydrofurfuryl alcoholHMDB
Tetrahydrofurfuryl alcohol, 8ciHMDB
TetrahydrofurylmethanolHMDB
Tetrahydrofurfuryl alcohol, (S)-isomerHMDB
Tetrahydrofurfuryl alcohol, (R)-isomerHMDB
Tetrahydro-2-furanmethanolChEBI
α-tetrahydrofurfuryl alcoholbiospider
2-Hydroxymethyl-Tetrahydrofuranbiospider
Tetrahydrofurfuryl alcohol, 8CIdb_source
Thfa (van)biospider
Predicted Properties
PropertyValueSource
Water Solubility279 g/LALOGPS
logP-0.28ALOGPS
logP-0.1ChemAxon
logS0.44ALOGPS
pKa (Strongest Acidic)14.68ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity26.52 m³·mol⁻¹ChemAxon
Polarizability11.07 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC5H10O2
IUPAC nameoxolan-2-ylmethanol
InChI IdentifierInChI=1S/C5H10O2/c6-4-5-2-1-3-7-5/h5-6H,1-4H2
InChI KeyBSYVTEYKTMYBMK-UHFFFAOYSA-N
Isomeric SMILESOCC1CCCO1
Average Molecular Weight102.1317
Monoisotopic Molecular Weight102.068079564
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
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 58.80%; H 9.87%; O 31.33%DFC
Melting Point<-80 oC
Boiling PointNot Available
Experimental Water Solubility1000 mg/mL at 25 oCRIDDICK,JA et al. (1986)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006x-9000000000-9411d51655677813066aView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dl-9000000000-c623d7fe47c3ac9514e4View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006x-9000000000-9411d51655677813066aView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00dl-9000000000-c623d7fe47c3ac9514e4View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0096-9000000000-83aafc048b645c77b395View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00fr-9400000000-faa293567ff7736fa97eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-2900000000-fbf530ec1063d3cf0818View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udr-9600000000-3f3da34e292d43f7510fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abl-9000000000-39da84f13eaffcb1b24fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1900000000-923b4e8b9c6e9c821fdbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-9600000000-b90be65df448ce2c9d4fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-9000000000-0401e85759c5c9f4017aView in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDCST45-X:CST45-X
EAFUS ID3630
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1034891
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
vegetable
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cauliflower
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
faint
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
warm
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oily
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
caramel
  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