Showing Compound 2-Methylcyclohexanone (FDB008147)

Record Information

Version

1.0

Creation date

2010-04-08 22:07:56 UTC

Update date

2018-05-28 23:17:00 UTC

Primary ID

FDB008147

Secondary Accession Numbers

FDB008148

Chemical Information

FooDB Name

2-Methylcyclohexanone

Description

2-Methylcyclohexanone 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-Methylcyclohexanone is a minty and peppermint tasting compound. Based on a literature review very few articles have been published on 2-Methylcyclohexanone.

CAS Number

583-60-8

Structure

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

Synonyms

Synonym	Source
2-Methyl-1-cyclohexanone	HMDB
alpha-Methylcyclohexanone	HMDB
FEMA 3946	HMDB
O-Methylcyclohexanone	HMDB
tetrahydro-O-Cresol	HMDB
2-Methylcyclohexanone	MeSH
o-Methylcyclohexanone	manual
Tetrahydro-o-cresol	manual

Predicted Properties

Property	Value	Source
Water Solubility	6.4 g/L	ALOGPS
logP	1.46	ALOGPS
logP	2.03	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Basic)	-7.4	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	32.82 m³·mol⁻¹	ChemAxon
Polarizability	13.11 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

C7H12O

IUPAC name

2-methylcyclohexan-1-one

InChI Identifier

InChI=1S/C7H12O/c1-6-4-2-3-5-7(6)8/h6H,2-5H2,1H3

InChI Key

LFSAPCRASZRSKS-UHFFFAOYSA-N

Isomeric SMILES

CC1CCCCC1=O

Average Molecular Weight

112.1696

Monoisotopic Molecular Weight

112.088815006

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

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 74.95%; H 10.78%; O 14.26%	DFC
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
GC-MS	2-Methylcyclohexanone, non-derivatized, GC-MS Spectrum	splash10-066r-9000000000-104dcb17b6045eaae29f	Spectrum
GC-MS	2-Methylcyclohexanone, non-derivatized, GC-MS Spectrum	splash10-066r-9100000000-72692ff8e12de3c934c7	Spectrum
GC-MS	2-Methylcyclohexanone, non-derivatized, GC-MS Spectrum	splash10-014l-9000000000-583da36651420dac2bf9	Spectrum
GC-MS	2-Methylcyclohexanone, non-derivatized, GC-MS Spectrum	splash10-066r-9000000000-104dcb17b6045eaae29f	Spectrum
GC-MS	2-Methylcyclohexanone, non-derivatized, GC-MS Spectrum	splash10-066r-9100000000-72692ff8e12de3c934c7	Spectrum
GC-MS	2-Methylcyclohexanone, non-derivatized, GC-MS Spectrum	splash10-014l-9000000000-583da36651420dac2bf9	Spectrum
Predicted GC-MS	2-Methylcyclohexanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05x3-9000000000-2584cebf28fa2104c939	Spectrum
Predicted GC-MS	2-Methylcyclohexanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-Methylcyclohexanone, 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-3900000000-2f0f87052a8d12a452c0	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9500000000-220d09454fbca2017479	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-1003-9000000000-61b8258c3df2940e8c28	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-4b26ed68c1b5bbe247ca	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-1900000000-a6ac079a64f346898235	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05ng-9000000000-c8a37d59e8f4d4a4b902	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01ot-9100000000-7739e9aa6c6de0614d8b	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05mn-9000000000-0b817ef0aaacc8023c3a	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ar0-9000000000-47b58753289339998292	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-cc1b76045a872ef7ae94	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-1900000000-dd6a94a4dd3cdd83eb99	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9600000000-81dd58c57e289d168d1b	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

11419

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

DCP57-L:DCP57-L

EAFUS ID

2297

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

rw1108131

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

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference