Showing Compound 3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one (FDB015030)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:36 UTC

Update date

2015-07-20 23:13:57 UTC

Primary ID

FDB015030

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one

Description

3-Ethyl-2-hydroxy-4-methyl-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. 3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one is a sweet and maple tasting compound. Based on a literature review very few articles have been published on 3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one.

CAS Number

42348-12-9

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-Cyclopenten-1-one, 2-hydroxy-3-ethyl-4-methyl	HMDB
2-Cyclopenten-1-one, 3-ethyl-2-hydroxy-4-methyl-	biospider
3-Ethyl-2-hydroxy-4-methylcyclopent-2-en-1-one	HMDB
3-Ethyl-4-methyl-1,2-cyclopentanedione	HMDB
3-Ethyl-4-methylcyclotene	HMDB
FEMA 3453	HMDB

Showing 1 to 6 of 6 entries

Predicted Properties

Property	Value	Source
Water Solubility	14.9 g/L	ALOGPS
logP	0.78	ALOGPS
logP	1.5	ChemAxon
logS	-0.97	ALOGPS
pKa (Strongest Acidic)	9.41	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	40.14 m³·mol⁻¹	ChemAxon
Polarizability	15.26 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

C8H12O2

IUPAC name

3-ethyl-2-hydroxy-4-methylcyclopent-2-en-1-one

InChI Identifier

InChI=1S/C8H12O2/c1-3-6-5(2)4-7(9)8(6)10/h5,10H,3-4H2,1-2H3

InChI Key

RSVAFMGHIDKYKB-UHFFFAOYSA-N

Isomeric SMILES

CCC1=C(O)C(=O)CC1C

Average Molecular Weight

140.1797

Monoisotopic Molecular Weight

140.083729628

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
Enol
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

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Property	Value	Reference
Boiling Point	Bp0.06 65°	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	Not Available
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	3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0297-9400000000-4b3317986c561390163c	Spectrum
Predicted GC-MS	3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00u2-7900000000-1a0ed0720fcf9e1bb47b	Spectrum
Predicted GC-MS	3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-Ethyl-2-hydroxy-4-methyl-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	splash10-0006-1900000000-4cd185bcce827d445255	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014l-9300000000-a9452a5152386b956d32	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9000000000-e9983bcc6d60d3c3198a	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-b3da58baad7dae732359	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-2900000000-6b9cc522c39855314da5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05to-9500000000-94fe88579725bf9ebd11	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dl-0900000000-2c2d4d9ef2fed6fb60b1	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00ej-9500000000-716692aea37c28cfa058	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fr6-9000000000-f582c192be669d55ff2e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-a5734f49b62679635a5a	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-3900000000-517b45b941dade6f9499	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000f-9500000000-a47dc1e466ae0b6e7b76	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

528698

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36176

CRC / DFC (Dictionary of Food Compounds) ID

JXY28-B:JXY28-B

EAFUS ID

1229

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

rw1036261

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
maple	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.

Showing 1 to 2 of 2 entries

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference