Showing Compound Tetrahydro-2-furanmethanol (FDB003193)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:41 UTC

Update date

2018-05-28 23:11:01 UTC

Primary ID

FDB003193

Secondary Accession Numbers

FDB003194
FDB019427

Chemical Information

FooDB Name

Tetrahydro-2-furanmethanol

Description

Tetrahydro-2-furanmethanol, also known as tetrahydro-2-furfuryl alcohol or tetrahydrofuryl carbinol, 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 a faint, caramel, and cauliflower tasting compound. Based on a literature review very few articles have been published on Tetrahydro-2-furanmethanol.

CAS Number

97-99-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-(Hydroxymethyl)tetrahydrofuran	ChEBI
Tetrahydro-2-furancarbinol	ChEBI
Tetrahydro-2-furanylmethanol	ChEBI
Tetrahydro-2-furfuryl alcohol	ChEBI
Tetrahydrofuryl carbinol	ChEBI
THFA	ChEBI
2-Hydroxymethyl-tetrahydrofuran	HMDB
2-Hydroxymethyltetrahydrofuran	HMDB
alpha-Tetrahydrofurfuryl alcohol	HMDB
FEMA 3056	HMDB
Oxolan-2-methanol	HMDB
qo Tetrahydrofurfuryl alcohol	HMDB
Tetrahydrofurfuryl alcohol, 8ci	HMDB
Tetrahydrofurylmethanol	HMDB
Tetrahydrofurfuryl alcohol, (S)-isomer	MeSH, HMDB
Tetrahydrofurfuryl alcohol, (R)-isomer	MeSH, HMDB
Tetrahydro-2-furanmethanol	ChEBI
α-tetrahydrofurfuryl alcohol	biospider
2-Hydroxymethyl-Tetrahydrofuran	biospider
Qo tetrahydrofurfuryl alcohol	biospider
Tetrahydrofurfuryl alcohol, 8CI	db_source
Thfa (van)	biospider

Predicted Properties

Property	Value	Source
Water Solubility	279 g/L	ALOGPS
logP	-0.28	ALOGPS
logP	-0.1	ChemAxon
logS	0.44	ALOGPS
pKa (Strongest Acidic)	14.68	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	26.52 m³·mol⁻¹	ChemAxon
Polarizability	11.07 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C5H10O2

IUPAC name

oxolan-2-ylmethanol

InChI Identifier

InChI=1S/C5H10O2/c6-4-5-2-1-3-7-5/h5-6H,1-4H2

InChI Key

BSYVTEYKTMYBMK-UHFFFAOYSA-N

Isomeric SMILES

OCC1CCCO1

Average Molecular Weight

102.1317

Monoisotopic Molecular Weight

102.068079564

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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydrofurans

Sub Class

Not Available

Direct Parent

Tetrahydrofurans

Alternative Parents

Substituents

Tetrahydrofuran
Oxacycle
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 58.80%; H 9.87%; O 31.33%	DFC
Melting Point	<-80 oC
Boiling Point	Not Available
Experimental Water Solubility	1000 mg/mL at 25 oC	RIDDICK,JA et al. (1986)
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Tetrahydro-2-furanmethanol, non-derivatized, GC-MS Spectrum	splash10-006x-9000000000-9411d51655677813066a	Spectrum
GC-MS	Tetrahydro-2-furanmethanol, non-derivatized, GC-MS Spectrum	splash10-00dl-9000000000-c623d7fe47c3ac9514e4	Spectrum
GC-MS	Tetrahydro-2-furanmethanol, non-derivatized, GC-MS Spectrum	splash10-006x-9000000000-9411d51655677813066a	Spectrum
GC-MS	Tetrahydro-2-furanmethanol, non-derivatized, GC-MS Spectrum	splash10-00dl-9000000000-c623d7fe47c3ac9514e4	Spectrum
Predicted GC-MS	Tetrahydro-2-furanmethanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0096-9000000000-83aafc048b645c77b395	Spectrum
Predicted GC-MS	Tetrahydro-2-furanmethanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00fr-9400000000-faa293567ff7736fa97e	Spectrum
Predicted GC-MS	Tetrahydro-2-furanmethanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-2900000000-fbf530ec1063d3cf0818	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udr-9600000000-3f3da34e292d43f7510f	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0abl-9000000000-39da84f13eaffcb1b24f	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-1900000000-923b4e8b9c6e9c821fdb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-9600000000-b90be65df448ce2c9d4f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-9000000000-0401e85759c5c9f4017a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9200000000-61868476761ad9b9dc43	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0159-9100000000-0e6fd96aa4cd14b77296	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-9000000000-e9580f612574a5703378	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052o-9100000000-0a42aa2317d8ad004e28	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052o-9000000000-909effcf903023813b61	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ko-9000000000-fac59974aa1e4ec376f9	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

CST45-X:CST45-X

EAFUS ID

3630

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1034891

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
vegetable	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cauliflower	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
faint	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
warm	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oily	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
caramel	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.