Showing Compound 6-Pentyl-2H-pyran-2-one (FDB003090)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:39 UTC

Update date

2020-02-24 19:10:41 UTC

Primary ID

FDB003090

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

6-Pentyl-2H-pyran-2-one

Description

6-Pentyl-2H-pyran-2-one, also known as 6-pentylpyrone, belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. 6-Pentyl-2H-pyran-2-one is an almond, coconut, and creamy tasting compound. 6-Pentyl-2H-pyran-2-one has been detected, but not quantified in, fruits. This could make 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 6-Pentyl-2H-pyran-2-one.

CAS Number

27593-23-3

Structure

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

Synonyms

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Synonym	Source
2,4-Decadien-5-olide	HMDB
2-Pyrone, 6-pentyl	HMDB
2H-Pyran-2-one, 6-pentyl-	biospider
5-Hydroxy-2,4-decadienoic acid D-lactone	HMDB
5-Hydroxy-2,4-decadienoic acid d-lactone	db_source
5-Hydroxy-2,4-decadienoic acid delta-lactone	HMDB
5-Hydroxy-2,4-decadienoic acid gamma-lactone	HMDB
5-hydroxy-2,4-decadienoic acid gamma-lactone	biospider
6-Amyl-alpha -pyrone	HMDB
6-Amyl-alpha-pyrone	HMDB

Showing 1 to 10 of 28 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.29 g/L	ALOGPS
logP	3.44	ALOGPS
logP	2.8	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	-6.9	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	50.24 m³·mol⁻¹	ChemAxon
Polarizability	18.93 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

C10H14O2

IUPAC name

6-pentyl-2H-pyran-2-one

InChI Identifier

InChI=1S/C10H14O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h5,7-8H,2-4,6H2,1H3

InChI Key

MAUFTTLGOUBZNA-UHFFFAOYSA-N

Isomeric SMILES

CCCCCC1=CC=CC(=O)O1

Average Molecular Weight

166.217

Monoisotopic Molecular Weight

166.099379692

Classification

Description

Belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Pyranones and derivatives

Alternative Parents

Substituents

Pyranone
Heteroaromatic compound
Lactone
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyranone (CHEBI:66729 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Plant

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp0.35 92-93°	DFC
Charge	Not Available
Density	d25 1.01	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 72.26%; H 8.49%; O 19.25%	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
GC-MS	6-Pentyl-2H-pyran-2-one, non-derivatized, GC-MS Spectrum	splash10-000t-9200000000-022860393a31130e8775	Spectrum
GC-MS	6-Pentyl-2H-pyran-2-one, non-derivatized, GC-MS Spectrum	splash10-00ls-9200000000-5014144ac4670f88c240	Spectrum
GC-MS	6-Pentyl-2H-pyran-2-one, non-derivatized, GC-MS Spectrum	splash10-000t-9200000000-022860393a31130e8775	Spectrum
GC-MS	6-Pentyl-2H-pyran-2-one, non-derivatized, GC-MS Spectrum	splash10-00ls-9200000000-5014144ac4670f88c240	Spectrum
Predicted GC-MS	6-Pentyl-2H-pyran-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004l-9500000000-c5045627163f1bfc93da	Spectrum
Predicted GC-MS	6-Pentyl-2H-pyran-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-014i-0900000000-d0ed500299052be40581	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-014j-9000000000-31aaf89ce274394592a9	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-0002-0900000000-d9de5735fbf5f5cbcb6c	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-00kb-0900000000-2a12e5d6de7ff86a8cd6	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-014i-9000000000-7f95090f0665928e736a	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-014i-1900000000-bbfed9afa80654ee8550	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-014i-9800000000-6383617e51c495a1e67d	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-014i-9000000000-46cbc3761ce92417823e	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-014i-9000000000-0509518546b3f68ad632	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-014i-0900000000-5a92cb611b06077004ea	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-014i-0900000000-62b1e8370252a856d902	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-014i-9800000000-31060c749e8241f6cfe1	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-014j-9100000000-38ec263281c20cb7c644	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-014i-1900000000-669cd08130eae7136c3c	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-014i-1900000000-a344dea5ecdab818af9b	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-6e2ed781061f9e5a1479	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aor-7900000000-e1574993143baf6ce6e5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0k96-9100000000-70a8185297f2b7b48ad6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-6faa6b0ebd0566055fcd	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-2900000000-1a6444352ca6c3357f20	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9200000000-a5bca911ae95f76c6542	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-349584a3f625d5b5807f	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-4fe9ed21ecfd2507138f	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kg-9200000000-0d85980473b5388d661e	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-6900000000-56bd2835139d648927fd	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

31302

ChEMBL ID

CHEMBL503899

KEGG Compound ID

Not Available

Pubchem Compound ID

33960

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31085

CRC / DFC (Dictionary of Food Compounds) ID

CQP66-W:CQP66-W

EAFUS ID

1738

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00035961

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1005401

SuperScent ID

33960

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
almond	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
coconut	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695 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.
fatty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
lactonic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mushroom	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
tonka	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.