Showing Compound 2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one (FDB016313)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:22 UTC

Update date

2015-07-20 23:28:37 UTC

Primary ID

FDB016313

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one

Description

2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. 2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one is a creamy, fatty, and floral tasting compound. Based on a literature review very few articles have been published on 2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one.

CAS Number

11050-62-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-Methyl-3-(2-penten-1-yl)-2-cyclopenten-1-one	HMDB
2-Methyl-3-pent-2-enylcyclopent-2-enone	HMDB
FEMA 3552	HMDB
Isojasmone	HMDB
2-Cyclopenten-1-one, 2-methyl-3-(2-penten-1-yl)-	biospider
2-Cyclopenten-1-one, 2-methyl-3-(2-pentenyl)-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.64 g/L	ALOGPS
logP	3.36	ALOGPS
logP	3.1	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	52.9 m³·mol⁻¹	ChemAxon
Polarizability	20.01 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

C11H16O

IUPAC name

2-methyl-3-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-one

InChI Identifier

InChI=1S/C11H16O/c1-3-4-5-6-10-7-8-11(12)9(10)2/h4-5H,3,6-8H2,1-2H3/b5-4-

InChI Key

GVONPEQEUQYVNH-PLNGDYQASA-N

Isomeric SMILES

CC\C=C/CC1=C(C)C(=O)CC1

Average Molecular Weight

164.2441

Monoisotopic Molecular Weight

164.120115134

Classification

Description

Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclic ketones

Alternative Parents

Substituents

Cyclic ketone
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Cellular process:

Cell signaling

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
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	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000b-9700000000-c0ec027ad7e02075c825	Spectrum
Predicted GC-MS	2-Methyl-3-(2-pentenyl)-2-cyclopenten-1-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-1900000000-34c231d207c3987a2ef7	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0673-9600000000-5b2d744cbce76fe67d39	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udu-9000000000-d9ab348370e249dd83e5	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-e74cabab290325e90004	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-1bbb24a3a32d20a321f0	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-8900000000-b27a0ffe1ac75bcad2b3	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05mk-9500000000-ccdc6e85c27f7f19b2b8	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a5c-9400000000-69045709de29a7610176	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004l-9000000000-1e9571272b076898db32	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-defd12a7f890bc945918	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0900000000-72e29af732f111fb9fcc	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-6900000000-4621c0fba638978f28d5	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

30777180

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

6435841

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37294

CRC / DFC (Dictionary of Food Compounds) ID

KQM07-A:KQM07-A

EAFUS ID

1893

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

rw1582381

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