Showing Compound 5-Methyl-2-hexanone (FDB008160)

Record Information

Version

1.0

Creation date

2010-04-08 22:07:57 UTC

Update date

2020-02-24 19:10:50 UTC

Primary ID

FDB008160

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

5-Methyl-2-hexanone

Description

5-Methyl-2-hexanone belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, 5-methyl-2-hexanone is considered to be an oxygenated hydrocarbon. 5-Methyl-2-hexanone has been detected, but not quantified in, several different foods, such as herbal tea, black tea, fruits, green tea, and eggs. This could make 5-methyl-2-hexanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5-Methyl-2-hexanone.

CAS Number

110-12-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Search:

Synonym	Source
(CH3)2chch2ch2coch3	HMDB
(CH3)2CHCH2CH2COCH3	biospider
2-Hexanone, 5-methyl-	biospider
2-Hexanone-5-methyl	HMDB
2-Methyl-5-hexanone	HMDB
2-Methyl-5-Hexanone	biospider
5-Methylhexan-2-one	HMDB
5-Methylhexan-2-one [UN2302] [Flammable liquid]	biospider
Isoamyl methyl ketone	HMDB
Isobutylacetone	HMDB

Showing 1 to 10 of 15 entries

Predicted Properties

Property	Value	Source
Water Solubility	3.1 g/L	ALOGPS
logP	1.88	ALOGPS
logP	1.98	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	19.64	ChemAxon
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	3	ChemAxon
Refractivity	34.57 m³·mol⁻¹	ChemAxon
Polarizability	14.12 Å³	ChemAxon
Number of Rings	0	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

C7H14O

IUPAC name

5-methylhexan-2-one

InChI Identifier

InChI=1S/C7H14O/c1-6(2)4-5-7(3)8/h6H,4-5H2,1-3H3

InChI Key

FFWSICBKRCICMR-UHFFFAOYSA-N

Isomeric SMILES

CC(C)CCC(C)=O

Average Molecular Weight

114.1855

Monoisotopic Molecular Weight

114.10446507

Classification

Description

Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Ketones

Alternative Parents

Substituents

Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Oxygenated hydrocarbons (LMFA12000037 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Biological location:

Biofluid and excreta:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp 144°	DFC
Charge	Not Available
Density	d17 0.82	DFC
Experimental logP	1.88	TANII,H & HASHIMOTO,K (1986)
Experimental pKa	Not Available
Experimental Water Solubility	5.4 mg/mL at 25 oC	AMOORE,JE & HAUTALA,E (1983)
Isoelectric point	Not Available
Mass Composition	C 73.63%; H 12.36%; O 14.01%	DFC
Melting Point	-74 oC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0006-9000000000-fee4d6523daaedc7f2a2	2014-09-20	View Spectrum
GC-MS	5-Methyl-2-hexanone, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-154c06a6e349e4078172	Spectrum
GC-MS	5-Methyl-2-hexanone, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-dbf6e4e2149ba1271e57	Spectrum
GC-MS	5-Methyl-2-hexanone, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-40a76a6003700e807547	Spectrum
GC-MS	5-Methyl-2-hexanone, non-derivatized, GC-MS Spectrum	splash10-0a4l-9000000000-b38c5127376d7279ee3b	Spectrum
GC-MS	5-Methyl-2-hexanone, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-154c06a6e349e4078172	Spectrum
GC-MS	5-Methyl-2-hexanone, non-derivatized, GC-MS Spectrum	splash10-052f-9000000000-dbf6e4e2149ba1271e57	Spectrum
GC-MS	5-Methyl-2-hexanone, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-40a76a6003700e807547	Spectrum
GC-MS	5-Methyl-2-hexanone, non-derivatized, GC-MS Spectrum	splash10-0a4l-9000000000-b38c5127376d7279ee3b	Spectrum
Predicted GC-MS	5-Methyl-2-hexanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9000000000-e94e92815bffdc7c187c	Spectrum
Predicted GC-MS	5-Methyl-2-hexanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	5-Methyl-2-hexanone, 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	splash10-014j-9700000000-ae3a9550acdb4943f0ab	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05mk-9300000000-f712ed1d2d0c0cf3ffd0	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-8da071fb3a30f6d52214	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-2900000000-d2779a9178572f90a758	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-7900000000-e4b6b80c9d0671fa1ac9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-64282375abfc9fcea8d1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-87ba7764343ecec4c93f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dm-9600000000-d759f296eef93bd32b96	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-f3e8f5b90952021f423e	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ac1-9000000000-4cce207a5ae79e383a1c	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-84ea496df8600240ed48	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0536-9000000000-925f87503ced06036d96	2021-09-25	View Spectrum

NMR

Type	Description	View
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum

External Links

ChemSpider ID

7743

ChEMBL ID

CHEMBL45354

KEGG Compound ID

Not Available

Pubchem Compound ID

8034

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31549

CRC / DFC (Dictionary of Food Compounds) ID

DCV57-P:DCV57-P

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

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

show

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 5-Methyl-2-hexanone (FDB008160)

Structure for FDB008160 (5-Methyl-2-hexanone)