Showing Compound Tetrahydrofurfuryl acetate (FDB003195)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:41 UTC

Update date

2015-07-20 21:51:51 UTC

Primary ID

FDB003195

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Tetrahydrofurfuryl acetate

Description

Tetrahydrofurfuryl acetate 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 acetate is a sweet, brown, and caramel tasting compound. Based on a literature review very few articles have been published on Tetrahydrofurfuryl acetate.

CAS Number

637-64-9

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	Source
Tetrahydrofurfuryl acetic acid	Generator
2-(Acetoxymethyl)tetrahydrofuran	HMDB
2-Acetoxymethyloxolane	HMDB
2-Furanmethanol, tetrahydro-, 2-acetate	HMDB
2-Furanmethanol, tetrahydro-, acetate	HMDB
FEMA 3055	HMDB
Furfuryl alcohol, tetrahydro-, acetate	HMDB
Furfuryl alcohol, tetrahydro-, acetate (8ci)	HMDB
tetrahydro-2-Furanmethanol acetate	HMDB
tetrahydro-2-Furanmethyl acetate	HMDB
tetrahydro-2-Furanylmethyl acetate	HMDB
tetrahydro-2-Furylmethyl acetate	HMDB
(Oxolan-2-yl)methyl acetic acid	Generator
(±)-Tetrahydro-2-furfuryl acetate	manual
Furfuryl alcohol, tetrahydro-, acetate (8CI)	biospider
Tetrahydro-2-furanmethanol acetate	biospider
Tetrahydro-2-furanmethyl acetate	biospider
Tetrahydro-2-furanylmethyl acetate	biospider
Tetrahydro-2-furylmethyl acetate	biospider
Tetrahydrofurfuryl acetate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	25.8 g/L	ALOGPS
logP	0.57	ALOGPS
logP	0.34	ChemAxon
logS	-0.75	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	35.67 m³·mol⁻¹	ChemAxon
Polarizability	15.35 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

C7H12O3

IUPAC name

oxolan-2-ylmethyl acetate

InChI Identifier

InChI=1S/C7H12O3/c1-6(8)10-5-7-3-2-4-9-7/h7H,2-5H2,1H3

InChI Key

AAQDYYFAFXGBFZ-UHFFFAOYSA-N

Isomeric SMILES

CC(=O)OCC1CCCO1

Average Molecular Weight

144.1684

Monoisotopic Molecular Weight

144.07864425

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
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 Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 58.32%; H 8.39%; O 33.29%	DFC
Melting Point	Not Available
Boiling Point	Bp18 88-90°	DFC
Experimental Water Solubility	Not Available
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	d2020 1.06	DFC
Refractive Index	n20D 1.4475	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Tetrahydrofurfuryl acetate, non-derivatized, GC-MS Spectrum	splash10-00di-9000000000-b13249bb1064320d2085	Spectrum
GC-MS	Tetrahydrofurfuryl acetate, non-derivatized, GC-MS Spectrum	splash10-00di-9000000000-b13249bb1064320d2085	Spectrum
Predicted GC-MS	Tetrahydrofurfuryl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0096-9100000000-252b5e57d3a4eb0359b2	Spectrum
Predicted GC-MS	Tetrahydrofurfuryl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetrahydrofurfuryl acetate, 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	splash10-000b-7900000000-a55b6ebbdaf9efc2d3d1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9300000000-5bfeadb8b2d5273e6a72	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-3a144440392a93baae32	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052f-9600000000-eecbb1aef570a41686e5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9100000000-eeb22f2b9c070e2bcea5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-6347c1748d9a9caa21f7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9100000000-3cf83a284066e1c38e08	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000f-9000000000-3e8cb1ada7e4cf966e93	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-1d5a64eeb456eb0beecc	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9100000000-c0f864029d15ea53653e	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-5fa59364cf2a45f59100	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-54de71398c49b0cfc8a1	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

21105997

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

12506

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31176

CRC / DFC (Dictionary of Food Compounds) ID

CST45-X:CST53-Y

EAFUS ID

3629

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

rw1034881

SuperScent ID

12506

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
maple	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
brown	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rum	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ether	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.