Showing Compound 2-(1-Methylpropyl)cyclohexanone (FDB020201)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:52 UTC

Update date

2015-07-21 06:43:36 UTC

Primary ID

FDB020201

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-(1-Methylpropyl)cyclohexanone

Description

2-(1-Methylpropyl)cyclohexanone 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-(1-Methylpropyl)cyclohexanone is a camphor, fresh, and minty tasting compound. Based on a literature review very few articles have been published on 2-(1-Methylpropyl)cyclohexanone.

CAS Number

14765-30-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-(1-Methylpropyl)-cyclohexanone	HMDB
2-Sec-butyl-cyclohexanone	HMDB
2-Sec-butylcyclohexan-1-one	HMDB
2-Sec-butylcyclohexanone	HMDB
Cyclohexanone, 2-sec-butyl- (7ci,8ci)	HMDB
Cyclohexanone, sec-butyl, # 1	HMDB
Cyclohexanone, sec-butyl, # 2	HMDB
Cyclohexanone, sec.-butyl, # 2	HMDB
FEMA 3261	HMDB
Freskomenthe	HMDB
O-Sec-butylcyclohexanone	HMDB
2-sec-Butylcyclohexan-1-one	biospider
2-sec-Butylcyclohexanone	db_source
Butylcyclohexanone, o-sec-	biospider
Cyclohexanone, 2-(1-methylpropyl)-	biospider
Cyclohexanone, 2-sec-butyl-	biospider
Cyclohexanone, 2-sec-butyl- (7CI,8CI)	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.48 g/L	ALOGPS
logP	2.91	ALOGPS
logP	3.21	ChemAxon
logS	-2.5	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	2	ChemAxon
Refractivity	46.57 m³·mol⁻¹	ChemAxon
Polarizability	18.82 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

C10H18O

IUPAC name

2-(butan-2-yl)cyclohexan-1-one

InChI Identifier

InChI=1S/C10H18O/c1-3-8(2)9-6-4-5-7-10(9)11/h8-9H,3-7H2,1-2H3

InChI Key

RQXTZKGDMNIWJF-UHFFFAOYSA-N

Isomeric SMILES

CCC(C)C1CCCCC1=O

Average Molecular Weight

154.2493

Monoisotopic Molecular Weight

154.135765198

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

Food

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 77.87%; H 11.76%; O 10.37%	DFC
Melting Point	Not Available
Boiling Point	Bp3 66-70°	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 0.92	DFC
Refractive Index	nD 1.4603	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	2-(1-Methylpropyl)cyclohexanone, non-derivatized, GC-MS Spectrum	splash10-0002-9000000000-8b1cb6eba8248c0a5993	Spectrum
GC-MS	2-(1-Methylpropyl)cyclohexanone, non-derivatized, GC-MS Spectrum	splash10-0002-9000000000-8b1cb6eba8248c0a5993	Spectrum
Predicted GC-MS	2-(1-Methylpropyl)cyclohexanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a6r-9400000000-fef6f1f9d9a556926fe7	Spectrum
Predicted GC-MS	2-(1-Methylpropyl)cyclohexanone, 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	splash10-0a4i-1900000000-7bc98a7b04444804de14	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9400000000-328cf666add7406b17dd	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0lk9-9000000000-c3e824a3ca7b8345868e	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-1201ac895e9cf150754b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-2900000000-671df6673d976d2909bd	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0005-9200000000-889602a46e19979a34cd	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-d2363ae8d4dbdcccda80	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-d22d659d8f33183b9654	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4j-9400000000-b5e55525f06f10f50fd0	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a5j-9700000000-696b4cc2967b3646e839	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0540-9500000000-4a3684d6a88c0a71b4fd	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-003r-9000000000-fecf27ee4a7b1eadada7	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55659

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

61771

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40448

CRC / DFC (Dictionary of Food Compounds) ID

MMH94-T:MMH94-T

EAFUS ID

3387

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

rw1001541

SuperScent ID

61771

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
vanilla	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
musty	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
minty	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
fresh	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
mint	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.
woody	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
camphor	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.