Showing Compound 2,6-Dimethyl-4-heptanone (FDB003494)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:49 UTC

Update date

2015-07-20 21:55:50 UTC

Primary ID

FDB003494

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2,6-Dimethyl-4-heptanone

Description

2,6-Dimethyl-4-heptanone, also known as isobutyl N-propyl ketone or diisobutyl ketone, 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. 2,6-Dimethyl-4-heptanone is an extremely weak basic (essentially neutral) compound (based on its pKa). 2,6-Dimethyl-4-heptanone is a banana, fruity, and green tasting compound. 2,6-Dimethyl-4-heptanone is a potentially toxic compound.

CAS Number

108-83-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Isobutyl N-propyl ketone	HMDB
Isobutyl propyl ketone	HMDB
DIBK	HMDB
Diisobutyl ketone	HMDB
DIBC	HMDB
Isobutyl ketone	HMDB
Isovalerone	HMDB
S-Diisopropylacetone	HMDB
2,6-Dimethyl-4-heptanone	MeSH
(iso-C4H9)2CO	biospider
2,5-Dimethyl-4-heptanone	biospider
2,6-dimethyl-4-heptanone (diisobutyl ketone)	biospider
2,6-Dimethyl-heptan-4-on	biospider
2,6-Dimethylheptan-4-one	biospider
2,6-Dimethylheptanone	biospider
2,6-Dimetil-eptan-4-one	biospider
4-Heptanone, 2,6-dimethyl-	biospider
4-HEPTANONE,2,6-DIMETHYL DIISOBUTYL,KETONE	biospider
C9-Ketones	biospider
Di-isobutylcetone	biospider
Dibutyl ketone	biospider
DIIsobutilchetone	biospider
Diisobutyl ketone [UN1157] [Flammable liquid]	biospider
DIIsobutylketon	biospider
DIIsobutylketone	biospider
Diisopropylacetone	db_source
FEMA 3537	db_source
Heptanone, 2,6-dimethyl-, 4-	biospider
Ketones, C9-branched	biospider
S-dIIsopropylacetone	biospider
Sec-dIIsopropyl acetone	biospider
SYM-dIIsopropylacetone	biospider
Valerone	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.98 g/L	ALOGPS
logP	2.71	ALOGPS
logP	2.97	ChemAxon
logS	-2.2	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	4	ChemAxon
Refractivity	43.75 m³·mol⁻¹	ChemAxon
Polarizability	17.77 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C9H18O

IUPAC name

2,6-dimethylheptan-4-one

InChI Identifier

InChI=1S/C9H18O/c1-7(2)5-9(10)6-8(3)4/h7-8H,5-6H2,1-4H3

InChI Key

PTTPXKJBFFKCEK-UHFFFAOYSA-N

Isomeric SMILES

CC(C)CC(=O)CC(C)C

Average Molecular Weight

142.2386

Monoisotopic Molecular Weight

142.135765198

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

Not Available

Ontology

Biofluid and excreta:

Feces

Role

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 76.00%; H 12.75%; O 11.25%	DFC
Melting Point	-41.5 oC
Boiling Point	Bp11 56°	DFC
Experimental Water Solubility	2.64 mg/mL at 24 oC	YALKOWSKY,SH & DANNENFELSER,RM (1992)
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	n20D 1.4128	DFC

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4r-9000000000-9382d11942152900dc11	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052r-9100000000-9e44efa94d39c79fda18	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4r-9000000000-1969d8f7cb8d04d73fe5	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4r-9000000000-9382d11942152900dc11	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052r-9100000000-9e44efa94d39c79fda18	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4r-9000000000-1969d8f7cb8d04d73fe5	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4r-9000000000-9382d11942152900dc11	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052r-9100000000-9e44efa94d39c79fda18	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4r-9000000000-1969d8f7cb8d04d73fe5	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4r-9000000000-9382d11942152900dc11	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052r-9100000000-9e44efa94d39c79fda18	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4r-9000000000-1969d8f7cb8d04d73fe5	JSpectraViewer \| MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9000000000-701180f8d1e0dc3c58b1	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-1900000000-c4ce22e000a4fd332b2e	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-5900000000-2b9194a6e7eb8115410c	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9100000000-fdaec16602306530a9e0	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-1900000000-d164beed8d14b9553579	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-9400000000-8ae2e3879d0d03172db4	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-99428e335596fe56c29c	JSpectraViewer
MS	Mass Spectrum (Electron Ionization)	splash10-0a4r-9000000000-9fe0d157a8b7ac394c53	JSpectraViewer \| MoNA
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer

External Links

ChemSpider ID

7670

ChEMBL ID

CHEMBL3182186

KEGG Compound ID

Not Available

Pubchem Compound ID

7958

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31417

CRC / DFC (Dictionary of Food Compounds) ID

CZV00-N:CZV00-N

EAFUS ID

938

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

rw1036771

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
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
metallic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pineapple	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
banana	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.