Showing Compound 3-Methyl-2-cyclohexen-1-one (FDB008151)

Record Information

Version

1.0

Creation date

2010-04-08 22:07:57 UTC

Update date

2015-07-20 22:19:07 UTC

Primary ID

FDB008151

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-Methyl-2-cyclohexen-1-one

Description

3-Methyl-2-cyclohexen-1-one belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. 3-Methyl-2-cyclohexen-1-one is a caramel, cherry, and nut tasting compound. Based on a literature review very few articles have been published on 3-Methyl-2-cyclohexen-1-one.

CAS Number

1193-18-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
3-Methyl-2-cyclohexene-1-one	HMDB
3-Methyl-2-cyclohexenone	HMDB
3-Methyl-2-cyclohexenone-1	HMDB
3-Methylcyclohex-2-en-1-one	HMDB, MeSH
FEMA 3360	HMDB
Ghl.PD_Mitscher_leg0.699	HMDB
MCH	HMDB
Methylcyclohexenone	HMDB
Seudenone	HMDB
MCH CPD	MeSH
3-Methyl-2-cyclohexen-1-one	MeSH
2-Cyclohexen-1-one, 3-methyl-	biospider
3-methyl-2-cyclohexenone-1	biospider
ghl.PD_Mitscher_leg0.699	biospider

Predicted Properties

Property	Value	Source
Water Solubility	8.09 g/L	ALOGPS
logP	1.03	ALOGPS
logP	1.73	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	19.1	ChemAxon
pKa (Strongest Basic)	-4.5	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	0	ChemAxon
Refractivity	33.62 m³·mol⁻¹	ChemAxon
Polarizability	12.51 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

C7H10O

IUPAC name

3-methylcyclohex-2-en-1-one

InChI Identifier

InChI=1S/C7H10O/c1-6-3-2-4-7(8)5-6/h5H,2-4H2,1H3

InChI Key

IITQJMYAYSNIMI-UHFFFAOYSA-N

Isomeric SMILES

CC1=CC(=O)CCC1

Average Molecular Weight

110.1537

Monoisotopic Molecular Weight

110.073164942

Classification

Description

Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclohexenones

Alternative Parents

Substituents

Cyclohexenone
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Biological location:

Biofluid and excreta:

Feces

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 76.33%; H 9.15%; O 14.52%	DFC
Melting Point	Mp -21°	DFC
Boiling Point	Bp12 78-79°	DFC
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	d20 0.97	DFC
Refractive Index	n20D 1.4947	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	3-Methyl-2-cyclohexen-1-one, non-derivatized, GC-MS Spectrum	splash10-001i-9100000000-1f14f50705992aa13677	Spectrum
GC-MS	3-Methyl-2-cyclohexen-1-one, non-derivatized, GC-MS Spectrum	splash10-001i-9100000000-1f14f50705992aa13677	Spectrum
Predicted GC-MS	3-Methyl-2-cyclohexen-1-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0hhc-9000000000-04df37fc0db905815eec	Spectrum
Predicted GC-MS	3-Methyl-2-cyclohexen-1-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-Methyl-2-cyclohexen-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	splash10-03di-2900000000-cca81ab2bedb68bce3f0	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03dl-9600000000-00a40eb8708d4a555905	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fr6-9000000000-250c27e7e382080efd08	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-78ee914e3e8d05f6bb08	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-1900000000-b3c47a5b842e03a8b1de	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9100000000-93eade932b987d1bcbe8	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-793dd728af605c3456d0	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-2900000000-78b0d1d441bcec4d99b6	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aou-9500000000-e63a3ea6ef4ce3b9c8e2	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-6900000000-88e308425a9ba051e483	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kf-9000000000-d82d3bb51673016cec57	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9000000000-fb77fef4cd4e147649ea	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

13855

ChEMBL ID

CHEMBL3139347

KEGG Compound ID

Not Available

Pubchem Compound ID

14511

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31541

CRC / DFC (Dictionary of Food Compounds) ID

DCQ70-P:DCQ70-P

EAFUS ID

2300

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

rw1035921

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