Showing Compound Tetrahydrofurfuryl butyrate (FDB015042)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:37 UTC

Update date

2015-07-20 23:14:06 UTC

Primary ID

FDB015042

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Tetrahydrofurfuryl butyrate

Description

Tetrahydrofurfuryl butyrate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Tetrahydrofurfuryl butyrate.

CAS Number

92345-48-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Tetrahydrofurfuryl butyric acid	Generator
(tetrahydro-2-Furanyl)methyl butanoate	HMDB
(tetrahydro-2-Furyl)methyl butyrate	HMDB
Butanoic acid, (tetrahydro-2-furanyl)methyl ester	HMDB
Butanoic acid, 2-tetrahydrofurylmethyl ester	HMDB
Butyric acid, tetrahydrofurfuryl ester	HMDB
FEMA 3057	HMDB
tetrahydro-2-Furylmethyl butanoate	HMDB
(Oxolan-2-yl)methyl butanoic acid	Generator
(Tetrahydro-2-furanyl)methyl butanoate	biospider
(Tetrahydro-2-furyl)methyl butyrate	biospider
Tetrahydro-2-furylmethyl butanoate	biospider
Tetrahydrofurfuryl butyrate	db_source

Predicted Properties

Property	Value	Source
Water Solubility	6.85 g/L	ALOGPS
logP	1.49	ALOGPS
logP	1.49	ChemAxon
logS	-1.4	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	5	ChemAxon
Refractivity	44.9 m³·mol⁻¹	ChemAxon
Polarizability	19.31 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C9H16O3

IUPAC name

oxolan-2-ylmethyl butanoate

InChI Identifier

InChI=1S/C9H16O3/c1-2-4-9(10)12-7-8-5-3-6-11-8/h8H,2-7H2,1H3

InChI Key

DPZVDLFOAZNCBU-UHFFFAOYSA-N

Isomeric SMILES

CCCC(=O)OCC1CCCO1

Average Molecular Weight

172.2215

Monoisotopic Molecular Weight

172.109944378

Classification

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty 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 Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Biological location:

Biofluid and excreta:

Urine

Subcellular:

Cell and elements:

Extracellular

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 62.77%; H 9.36%; O 27.87%	DFC
Melting Point	Not Available
Boiling Point	Bp 227°	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 1.01	DFC
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Tetrahydrofurfuryl butyrate, non-derivatized, GC-MS Spectrum	splash10-00di-9000000000-a9fd8fcc76090b5c73e9	Spectrum
GC-MS	Tetrahydrofurfuryl butyrate, non-derivatized, GC-MS Spectrum	splash10-00di-9000000000-a9fd8fcc76090b5c73e9	Spectrum
Predicted GC-MS	Tetrahydrofurfuryl butyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000f-9200000000-01dae52b5a16d7c6ae3a	Spectrum
Predicted GC-MS	Tetrahydrofurfuryl butyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Tetrahydrofurfuryl butyrate, 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	splash10-00dr-6900000000-e498a49744767069028b	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9300000000-7ffe698d3169a04fa4b9	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-39b9bd368a69f027cac9	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00dr-9800000000-4255f01f104f03cf2a8b	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9100000000-77f70b2684b6f1af6373	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ko-9000000000-f67643afcf324799bddd	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0uds-9600000000-00662e6e452b96710fec	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kr-9000000000-a8cd81ebbd869a19a4f5	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-9000000000-86fb9b831ccf38ef2af3	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-007c-9000000000-81426a4fe8f59e425ae5	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052o-9000000000-f859864cec0f605ddf43	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-09520f4d5e4053a631f4	Spectrum

NMR

Not Available

External Links

ChemSpider ID

479603

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

551316

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36188

CRC / DFC (Dictionary of Food Compounds) ID

CST45-X:JXY44-D

EAFUS ID

3631

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

rw1028401

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
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
musty	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.
apricot	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pineapple	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.