Showing Compound (±)-3-Methylcyclohexanone (FDB011770)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:49 UTC

Update date

2015-07-20 22:43:10 UTC

Primary ID

FDB011770

Secondary Accession Numbers

FDB008149

Chemical Information

FooDB Name

(±)-3-Methylcyclohexanone

Description

(R)-3-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 (R)-3-Methylcyclohexanone is a camphoraceous tasting compound. Based on a literature review a significant number of articles have been published on (R)-3-Methylcyclohexanone.

CAS Number

625-96-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
3-Methyl-(R)-cyclohexanone	HMDB
3-Methyl-(S)-cyclohexanone	HMDB
m-Methylcyclohexanone	HMDB
Methyl-3 cyclohexanone-1	HMDB
tetrahydro-m-Cresol	HMDB
Cyclohexanone, 3-methyl-, (R)-	biospider
Cyclohexanone, 3-methyl-, (S)-	biospider
M-methylcyclohexanone	biospider
Tetrahydro-m-cresol	biospider

Predicted Properties

Property	Value	Source
Water Solubility	7.92 g/L	ALOGPS
logP	1.4	ALOGPS
logP	1.78	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	32.8 m³·mol⁻¹	ChemAxon
Polarizability	13.12 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

3-methylcyclohexan-1-one

InChI Identifier

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

InChI Key

UJBOOUHRTQVGRU-UHFFFAOYSA-N

Isomeric SMILES

CC1CCCC(=O)C1

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

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

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 -73.5°	DFC
Boiling Point	Bp15 60-60.2°	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	d204 0.91	DFC
Refractive Index	n20D 1.4457	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	3-Methylcyclohexanone, non-derivatized, GC-MS Spectrum	splash10-066u-9000000000-65c140dd9265ef2fc5ac	Spectrum
GC-MS	3-Methylcyclohexanone, non-derivatized, GC-MS Spectrum	splash10-066u-9000000000-34156a09713322b57d8e	Spectrum
GC-MS	3-Methylcyclohexanone, non-derivatized, GC-MS Spectrum	splash10-066u-9000000000-65c140dd9265ef2fc5ac	Spectrum
GC-MS	3-Methylcyclohexanone, non-derivatized, GC-MS Spectrum	splash10-066u-9000000000-34156a09713322b57d8e	Spectrum
Predicted GC-MS	3-Methylcyclohexanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-9000000000-ce4c7969a66e795f23dc	Spectrum
Predicted GC-MS	3-Methylcyclohexanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-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-3900000000-48f731c4cc735b761ac1	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9500000000-addb173081b712c0764e	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05mo-9000000000-9137649254013e326efa	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-4b26ed68c1b5bbe247ca	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-1900000000-50c9e6d5ec907d70553a	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9000000000-39bbf9ffcb706cdd7496	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-6e2ef191e20e94bd344c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-2900000000-b891a51627ac97184d49	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-19e09635a1658fd14567	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03dj-9300000000-bf1dc72f05098bfb7534	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kf-9000000000-037d87b1a0c6bf258309	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-5dd167c6642c51adbcde	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

11567

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

DCP64-L:GZB01-K

EAFUS ID

Not Available

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

Not Available

SuperScent ID

11567

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
camphoraceous	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound (±)-3-Methylcyclohexanone (FDB011770)

Structure for FDB011770 ((±)-3-Methylcyclohexanone)