Showing Compound (-)-(Z)-Tetrahydro-6-(2-pentenyl)-2H-pyran-2-one (FDB011813)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:50 UTC

Update date

2019-11-26 03:05:29 UTC

Primary ID

FDB011813

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

(-)-(Z)-Tetrahydro-6-(2-pentenyl)-2H-pyran-2-one

Description

(-)-(Z)-Tetrahydro-6-(2-pentenyl)-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 (-)-(Z)-Tetrahydro-6-(2-pentenyl)-2H-pyran-2-one is a coconut, creamy, and jasmin tasting compound (-)-(Z)-Tetrahydro-6-(2-pentenyl)-2H-pyran-2-one has been detected, but not quantified in, several different foods, such as green tea, herbs and spices, red tea, black tea, and teas (Camellia sinensis). This could make (-)-(Z)-tetrahydro-6-(2-pentenyl)-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 (-)-(Z)-Tetrahydro-6-(2-pentenyl)-2H-pyran-2-one.

CAS Number

25524-95-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
(Z)-7-Decen-5-olide	HMDB
(Z)-Dec-7-en-5-olide	HMDB
(Z)-dec-7-en-5-olide [jasmine lactone]	biospider
(Z)-tetrahydro-6-(2-Pentenyl)-2H-pyran-2-one	HMDB
(Z)-Tetrahydro-6-(2-pentenyl)-2H-pyran-2-one	biospider
2H-Pyran-2-one, tetrahydro-6-((Z)-2-penten-1-yl)-	biospider
2H-Pyran-2-one, tetrahydro-6-(2-pentenyl)-, (Z)-	biospider
2H-Pyran-2-one, tetrahydro-6-(2Z)-2-penten-1-yl-	biospider
2H-Pyran-2-one, tetrahydro-6-(2Z)-2-pentenyl-	biospider
5-(2-Pentenyl)pentanolide, cis-	biospider

Showing 1 to 10 of 30 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.34 g/L	ALOGPS
logP	3	ALOGPS
logP	2.51	ChemAxon
logS	-2.7	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	48.77 m³·mol⁻¹	ChemAxon
Polarizability	19.46 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-[(2E)-pent-2-en-1-yl]oxan-2-one

InChI Identifier

InChI=1S/C10H16O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h3-4,9H,2,5-8H2,1H3/b4-3+

InChI Key

XPPALVZZCMPTIV-ONEGZZNKSA-N

Isomeric SMILES

CC\C=C\CC1CCCC(=O)O1

Average Molecular Weight

168.2328

Monoisotopic Molecular Weight

168.115029756

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

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant

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	Bp0.3 95-96.5°	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	C 71.39%; H 9.59%; O 19.02%	DFC
Melting Point	Not Available
Optical Rotation	[a]16D -30.4 (neat)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	(-)-(Z)-Tetrahydro-6-(2-pentenyl)-2H-pyran-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0avj-9400000000-9a9d664f72bd8f731992	Spectrum
Predicted GC-MS	(-)-(Z)-Tetrahydro-6-(2-pentenyl)-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	splash10-014i-0900000000-5389a92a1306a16a7ed8	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9300000000-a22518d0bb8e049396a7	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kto-9000000000-a7ed760a81f1d8bf4727	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01b9-0900000000-4632a17c185a8e25b02a	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01b9-2900000000-97f941e4dcb4ad8fb289	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-4387a5bc1d5b2a50ebdc	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-ffce346b3db3aa9f8ca5	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-5900000000-e0b9227027c5a1961772	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0007-9200000000-66d3c74707f4f7f50027	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-7900000000-bc21b1590f633e42be91	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aou-9300000000-e7c3577396f0885cd1f2	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05po-9000000000-d69a0ca5b33299ebf349	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4942576

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

6438070

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33700

CRC / DFC (Dictionary of Food Compounds) ID

CQP56-T:GZL55-B

EAFUS ID

1740

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00023986

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1038021

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