Showing Compound 4-Methylcyclohexanone (FDB008150)

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

FDB008150

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

4-Methylcyclohexanone

Description

4-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. 4-Methylcyclohexanone is an animal and musty tasting compound. Based on a literature review a significant number of articles have been published on 4-Methylcyclohexanone.

CAS Number

589-92-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
4-Methyl-1-cyclohexanone	HMDB
4-Methyl-cyclohexanone	HMDB
CYCLOHEXANONE,4-methyl	HMDB
FEMA 3948	HMDB
Methycyclohexanone	HMDB
Methyl-4 cyclohexanone-1	HMDB
Methyl-cyclohexanone	HMDB
Methylcyclohexanone	HMDB
Metylocykloheksanon	HMDB
P-Methyl cyclohexanone	HMDB
tetrahydro-P-Cresol	HMDB
Cyclohexanone, 4-methyl-	biospider
Cyclohexanone, methyl-	biospider
CYCLOHEXANONE,4-METHYL	biospider
Methylcyclohexanone [UN2297] [Flammable liquid]	biospider
P-methyl cyclohexanone	biospider
Tetrahydro-p-cresol	biospider

Predicted Properties

Property	Value	Source
Water Solubility	5.94 g/L	ALOGPS
logP	1.46	ALOGPS
logP	1.78	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Basic)	-7.3	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	32.8 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

4-methylcyclohexan-1-one

InChI Identifier

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

InChI Key

VGVHNLRUAMRIEW-UHFFFAOYSA-N

Isomeric SMILES

CC1CCC(=O)CC1

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	Fp -40.6°	DFC
Boiling Point	Bp 170°	DFC
Experimental Water Solubility	Not Available
Experimental logP	1.38	HANSCH,C ET AL. (1995)
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d204 0.91	DFC
Refractive Index	n20D 1.4451	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	4-Methylcyclohexanone, non-derivatized, GC-MS Spectrum	splash10-0a4i-9000000000-bd3f17996e8684297021	Spectrum
GC-MS	4-Methylcyclohexanone, non-derivatized, GC-MS Spectrum	splash10-0a4i-9000000000-66232bcf6ffeb21e358d	Spectrum
GC-MS	4-Methylcyclohexanone, non-derivatized, GC-MS Spectrum	splash10-0a4i-9000000000-bd3f17996e8684297021	Spectrum
GC-MS	4-Methylcyclohexanone, non-derivatized, GC-MS Spectrum	splash10-0a4i-9000000000-66232bcf6ffeb21e358d	Spectrum
Predicted GC-MS	4-Methylcyclohexanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-9000000000-cc2bb41dc7e1d4f6160a	Spectrum
Predicted GC-MS	4-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-2900000000-649b3a7e1c82c18444fa	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9500000000-ae7a1a8b394c67eec1c6	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pvl-9000000000-d0355e440438ec45cf53	2016-08-01	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-0900000000-4b26ed68c1b5bbe247ca	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ox-9100000000-3df10b99bc5a4dcd65cc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-6e2ef191e20e94bd344c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dl-5900000000-6ea76d503efe22596bdf	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-a7c171f744aa225d3694	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-08fs-9400000000-b64046f59631a4cb3c40	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aor-9000000000-ec17488639ef3688c46c	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ap3-9000000000-b91821bd5416732f1c60	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

11041

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

11525

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31540

CRC / DFC (Dictionary of Food Compounds) ID

DCP66-N:DCP66-N

EAFUS ID

2298

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

rw1108151

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