Showing Compound 4,4-Dibutyl-gamma-butyrolactone (FDB015036)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:37 UTC

Update date

2015-07-20 23:14:02 UTC

Primary ID

FDB015036

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4,4-Dibutyl-gamma-butyrolactone

Description

5,5-Dibutyl-4,5-dihydro-2(3H)furanone belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. 5,5-Dibutyl-4,5-dihydro-2(3H)furanone is a butter, coconut, and oily tasting compound. Based on a literature review a significant number of articles have been published on 5,5-Dibutyl-4,5-dihydro-2(3H)furanone.

CAS Number

7774-47-2

Structure

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

Synonyms

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Synonym	Source
2(3H)-Furanone, 5,5-dibutyldihydro-	biospider
4,4-Dibutyl-4-hydroxybutyric acid gamma-lactone	HMDB
4,4-Dibutyl-g-butyrolactone	HMDB, Generator
4,4-Dibutyl-gamma-butyrolactone	HMDB
4,4-Dibutyl-γ-butyrolactone	Generator
4-Butyl-4-hydroxyoctanoic acid lactone	HMDB
5,5-Dibutyl-4,5-dihydro-2(3H)furanone	db_source
5,5-dibutyldihydro-2(3H)-Furanone	HMDB
5,5-Dibutyldihydro-2(3H)-furanone	biospider
5,5-Dibutyldihydrofuran-2(3H)-one	HMDB

Showing 1 to 10 of 12 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.026 g/L	ALOGPS
logP	4.05	ALOGPS
logP	3.67	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	56.82 m³·mol⁻¹	ChemAxon
Polarizability	24.03 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

C12H22O2

IUPAC name

5,5-dibutyloxolan-2-one

InChI Identifier

InChI=1S/C12H22O2/c1-3-5-8-12(9-6-4-2)10-7-11(13)14-12/h3-10H2,1-2H3

InChI Key

KZEKELDMLDBVFV-UHFFFAOYSA-N

Isomeric SMILES

CCCCC1(CCCC)CCC(=O)O1

Average Molecular Weight

198.3019

Monoisotopic Molecular Weight

198.161979948

Classification

Description

Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Gamma butyrolactones

Direct Parent

Gamma butyrolactones

Alternative Parents

Substituents

Gamma butyrolactone
Tetrahydrofuran
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
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

Food

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp1.7 111-112°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	4,4-Dibutyl-gamma-butyrolactone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9700000000-d70e5de368a4a2fe430b	Spectrum
Predicted GC-MS	4,4-Dibutyl-gamma-butyrolactone, 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	splash10-0002-0900000000-adc878eb696f1cec28d2	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000g-3900000000-82b880c9635cd0ecef25	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-0d5459f93b55e17dea15	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-f813ba4b8f32883c5d75	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f6t-0900000000-d60148caff30003339a9	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9500000000-dfca0b45b8a9790e4727	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-e1c4c7edfac216993e06	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-b538b0f4b13c01be7973	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-4900000000-943e6bc5cbfcc6556ad8	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-1900000000-e8b37783c052176130ea	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-007k-8900000000-125119343c38cf30e969	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9300000000-5be6a32b8601f01be15b	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

8783403

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

10608036

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36182

CRC / DFC (Dictionary of Food Compounds) ID

JXY35-B:JXY35-B

EAFUS ID

880

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

rw1018671

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

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Flavor	Citations
butter	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
coconut	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.