Showing Compound Tetrahydrofurfuryl propionate (FDB003196)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:41 UTC

Update date

2015-07-20 21:51:52 UTC

Primary ID

FDB003196

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Tetrahydrofurfuryl propionate

Description

Tetrahydrofurfuryl propionate 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 propionate is a fruity, leaf, and oily tasting compound. Based on a literature review very few articles have been published on Tetrahydrofurfuryl propionate.

CAS Number

637-65-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Tetrahydrofurfuryl propionic acid	Generator
(+/-)-tetrahydrofurfuryl propionate	HMDB
2-Furanemethanol, tetrahydro-, propanoate	HMDB
2-Furanmethanol, tetrahydro-, 2-propanoate	HMDB
2-Furanmethanol, tetrahydro-, propanoate	HMDB
2-Tetrahydrofurylmethyl propionate	HMDB
DL-Tetrahydrofurfuryl propionate	HMDB
FEMA 3058	HMDB
Furfuryl alcohol, tetrahydro-, propionate	HMDB
N-Butyric acid tetrahydrofurfuryl ester	HMDB
N-Propionic acid tetrahydrofurfuryl ester	HMDB
Propionic acid, tetrahydrofurfuryl ester	HMDB
tetrahydro-2-Furanmethyl propanoate	HMDB
tetrahydro-2-Furanylmethyl propionate	HMDB
Tetrahydrofurfuryl alcohol propionate	HMDB
Tetrahydrofurfuryl propanoate	HMDB
(Oxolan-2-yl)methyl propanoic acid	Generator
(+/-)-Tetrahydrofurfuryl propionate	biospider
Tetrahydro-2-furanmethyl propanoate	biospider
Tetrahydro-2-furanylmethyl propionate	biospider
Tetrahydrofurfuryl propionate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	16.9 g/L	ALOGPS
logP	1.03	ALOGPS
logP	1.04	ChemAxon
logS	-0.97	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	4	ChemAxon
Refractivity	40.29 m³·mol⁻¹	ChemAxon
Polarizability	17.38 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

C8H14O3

IUPAC name

oxolan-2-ylmethyl propanoate

InChI Identifier

InChI=1S/C8H14O3/c1-2-8(9)11-6-7-4-3-5-10-7/h7H,2-6H2,1H3

InChI Key

FMKCDSXOYLTWBR-UHFFFAOYSA-N

Isomeric SMILES

CCC(=O)OCC1CCCO1

Average Molecular Weight

158.195

Monoisotopic Molecular Weight

158.094294314

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.

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 60.74%; H 8.92%; O 30.34%	DFC
Melting Point	Not Available
Boiling Point	Bp3 85-87°	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	d 1.04	DFC
Refractive Index	n23D 1.4370	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Tetrahydrofurfuryl propionate, non-derivatized, GC-MS Spectrum	splash10-00di-9000000000-32e9a1d39997c3b8db61	Spectrum
GC-MS	Tetrahydrofurfuryl propionate, non-derivatized, GC-MS Spectrum	splash10-00di-9000000000-32e9a1d39997c3b8db61	Spectrum
Predicted GC-MS	Tetrahydrofurfuryl propionate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05dl-9100000000-ce381fb893b89898caff	Spectrum
Predicted GC-MS	Tetrahydrofurfuryl propionate, 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	splash10-0a4i-9700000000-616ceef04d29760de92a	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-9100000000-a5fecb7bf206082fd1ff	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9000000000-58b4d50ed2d2ee87ae29	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ab9-9500000000-0d10cd638472155f8dda	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fr-9100000000-1174e03c7a45cc12e365	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ab9-9000000000-ff27adfdcf01e94efd71	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-9100000000-c046a2656b8120fc9d65	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052u-9000000000-33e7309fb2af4386dc45	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052o-9000000000-0350c2a2019f202e3168	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9200000000-d11f8dc9d33787ec6e7a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-b4f05a81ea82cae3d3f8	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01bc-9000000000-95605294ee8cee0c8c82	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55129

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

61183

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31177

CRC / DFC (Dictionary of Food Compounds) ID

CST45-X:CST54-Z

EAFUS ID

3634

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

rw1034911

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
oily	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
paint	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.
violet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
leaf	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tropical	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.