Showing Compound 5,6-Dihydro-6-pentyl-2H-pyran-2-one (FDB012860)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:24 UTC

Update date

2019-11-26 03:07:46 UTC

Primary ID

FDB012860

Secondary Accession Numbers

FDB012861

Chemical Information

FooDB Name

5,6-Dihydro-6-pentyl-2H-pyran-2-one

Description

5,6-Dihydro-6-pentyl-2H-pyran-2-one belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond. 5,6-Dihydro-6-pentyl-2H-pyran-2-one is a sweet, coconut, and creamy tasting compound. 5,6-Dihydro-6-pentyl-2H-pyran-2-one has been detected, but not quantified in, fruits. This could make 5,6-dihydro-6-pentyl-2H-pyran-2-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5,6-Dihydro-6-pentyl-2H-pyran-2-one.

CAS Number

54814-64-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(R)-5,6-dihydro-6-Pentyl-2H-pyran-2-one	HMDB
2-Decen-5-olide	HMDB
2H-Pyran-2-one, 5,6-dihydro-6-pentyl-	biospider
2H-Pyran-2-one, 5,6-dihydro-6-pentyl-, (6R)-	biospider
2H-Pyran-2-one, 5,6-dihydro-6-pentyl-, (R)-	biospider
2H-Pyran-2-one, 5,6-dihydro-6-pentyl-, (theta)-	biospider
5,6-dihydro-6-Pentyl-(6R)-2H-pyran-2-one	HMDB
5,6-dihydro-6-Pentyl-(R)-2H-pyran-2-one	HMDB
5,6-dihydro-6-Pentyl-(theta)-2H-pyran-2-one	HMDB
5,6-Dihydro-6-pentyl-2H-pyran-2-one, (R)-	biospider

Showing 1 to 10 of 27 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	3.12	ALOGPS
logP	3.1	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	17.28	ChemAxon
pKa (Strongest Basic)	-6.8	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	4	ChemAxon
Refractivity	48.75 m³·mol⁻¹	ChemAxon
Polarizability	19.6 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

C10H16O2

IUPAC name

6-pentyl-5,6-dihydro-2H-pyran-2-one

InChI Identifier

InChI=1S/C10H16O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h5,8-9H,2-4,6-7H2,1H3

InChI Key

NEDIAPMWNCQWNW-UHFFFAOYSA-N

Isomeric SMILES

CCCCCC1CC=CC(=O)O1

Average Molecular Weight

168.2328

Monoisotopic Molecular Weight

168.115029756

Classification

Description

Belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Dihydropyranones

Alternative Parents

Substituents

Dihydropyranone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Lactone
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

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
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	C 71.39%; H 9.59%; O 19.02%	DFC
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	5,6-Dihydro-6-pentyl-2H-pyran-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a6u-9200000000-4838fa181a658e937981	Spectrum
Predicted GC-MS	5,6-Dihydro-6-pentyl-2H-pyran-2-one, 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	splash10-066r-1900000000-38a27e29eba97dd46ed4	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053r-9400000000-079af338b6c63fdba27f	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0k96-9000000000-6bdc9ad8f20b1cc6ee7d	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01b9-0900000000-1cddb2d1bcb26b9ce888	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01b9-4900000000-5d0c17343ae1fcb5b046	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-9200000000-06a261e45e734d2f0c9b	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-cb7592114e600c180aec	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-1900000000-7ef5ea65442ecdc51768	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-066u-9100000000-9f4927d55fba82456126	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00r6-9300000000-0b39ac8f80afa89ab89b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-9200000000-0d14ea24818166e85bf0	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05mo-9000000000-e4d8d4609a670f215d4d	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

39914

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

HMN79-T:HMN79-T

EAFUS ID

Not Available

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

54814-64-1

GoodScent ID

rw1038011

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
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.
herbal	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
peach	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0 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.