Showing Compound 5-Butyl-delta-valerolactone (FDB008107)

Record Information

Version

1.0

Creation date

2010-04-08 22:07:55 UTC

Update date

2015-07-20 22:18:34 UTC

Primary ID

FDB008107

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

5-Butyl-delta-valerolactone

Description

6-Butyltetrahydro-2H-pyran-2-one belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety. 6-Butyltetrahydro-2H-pyran-2-one is a sweet, coconut, and coumarin tasting compound. Based on a literature review very few articles have been published on 6-Butyltetrahydro-2H-pyran-2-one.

CAS Number

3301-94-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2H-Pyran-2-one, tetrahydro-6-butyl	HMDB
5-Butyl-5-hydroxypentanoic acid lactone	HMDB
5-Butyl-delta-valerolactone	HMDB
5-Hydroxynonanoic acid delta-lactone	HMDB
5-Hydroxynonanoic acid, lactone	HMDB
5-Nonalactone	HMDB
5-Nonanolide	HMDB
6-butyltetrahydro-2H-Pyran-2-one, 9ci	HMDB
beta -Nonalactone	HMDB
delta-Butyl-delta-valerolactone	HMDB
delta-Hydroxypelargonic acid lactone	HMDB
delta-Nonalactone	HMDB
FEMA 3356	HMDB
Hydroxynonanoic acid delta-lactone	HMDB
laquo deltaraquo -Nonanolide	HMDB
Nonanoic acid, 5-hydroxy-, delta-lactone	HMDB
5-Butyl-δ-valerolactone	Generator
6-Butyltetrahydro-2H-pyran-2-one, 9CI	db_source
Laquo deltaraquo -nonanolide	HMDB

Predicted Properties

Property	Value	Source
Water Solubility	0.73 g/L	ALOGPS
logP	2.47	ALOGPS
logP	2.42	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Basic)	-7	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	3	ChemAxon
Refractivity	43.05 m³·mol⁻¹	ChemAxon
Polarizability	18.26 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

C9H16O2

IUPAC name

6-butyloxan-2-one

InChI Identifier

InChI=1S/C9H16O2/c1-2-3-5-8-6-4-7-9(10)11-8/h8H,2-7H2,1H3

InChI Key

PXRBWNLUQYZAAX-UHFFFAOYSA-N

Isomeric SMILES

CCCCC1CCCC(=O)O1

Average Molecular Weight

156.2221

Monoisotopic Molecular Weight

156.115029756

Classification

Description

Belongs to the class of organic compounds known as delta valerolactones. These are cyclic organic compounds containing an oxan-2- one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Delta valerolactones

Direct Parent

Delta valerolactones

Alternative Parents

Substituents

Delta_valerolactone
Delta valerolactone
Oxane
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

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 69.19%; H 10.32%; O 20.48%	DFC
Melting Point	Not Available
Boiling Point	Bp11 137-138°	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	d20 0.99	DFC
Refractive Index	n20D 1.4562	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	5-Butyl-delta-valerolactone, non-derivatized, GC-MS Spectrum	splash10-006y-9000000000-726e12b176464d011270	Spectrum
GC-MS	5-Butyl-delta-valerolactone, non-derivatized, GC-MS Spectrum	splash10-006y-9000000000-726e12b176464d011270	Spectrum
Predicted GC-MS	5-Butyl-delta-valerolactone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-002f-9200000000-1617f26d15ffb7699bfc	Spectrum
Predicted GC-MS	5-Butyl-delta-valerolactone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	5-Butyl-delta-valerolactone, 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-2900000000-d6b1cac193cdbe928a5d	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9200000000-b9996ddabbd417ebc1cf	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-45a0c7db4fd983f7a939	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0bt9-0900000000-5cbee3403780bf081940	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0bt9-4900000000-f24d8812566998420494	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-4f81d90a891348c946d0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1900000000-f83fe54ea78d76444f90	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-2900000000-bf4aba677a660f68b349	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6u-9500000000-05449238c6af6bd591a1	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-8900000000-487d7cee920414eb0c9c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-07bp-9500000000-4cbe556fd76350976785	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-c295f9c62891f1ff82e4	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

17658

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

18698

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31514

CRC / DFC (Dictionary of Food Compounds) ID

DCC09-L:DCC10-F

EAFUS ID

1771

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

rw1035911

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