Human Metabolome Database: Showing metabocard for 2,6-Dimethyl-4-heptanone (HMDB0031417)

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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

4.0

Status

Detected but not Quantified

Creation Date

2012-09-11 17:43:00 UTC

Update Date

2019-07-23 06:08:43 UTC

HMDB ID

HMDB0031417

Secondary Accession Numbers

HMDB31417

Metabolite Identification

Common 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 a flavouring ingredient belonging to the family of Ketones. 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. Outside of the human body,. 2,6-Dimethyl-4-heptanone is a potentially toxic compound.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	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

Chemical Formula

C₉H₁₈O

Average Molecular Weight

142.2386

Monoisotopic Molecular Weight

142.135765198

IUPAC Name

2,6-dimethylheptan-4-one

Traditional Name

2,6-dimethyl-4-heptanone

CAS Registry Number

108-83-8

SMILES

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

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

Chemical Taxonomy

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

Physical Properties

State

Liquid

Experimental Properties

Property	Value	Reference
Melting Point	-41.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.64 mg/mL at 24 °C	Not Available
LogP	Not Available	Not Available

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	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

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

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified		Adult (>18 years old)	Both	Normal	24922509	details
Feces	Detected but not Quantified		Children (1-13 years old)	Both	Normal	24130822	details

Abnormal Concentrations

Biospecimen	Status	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Adult (>18 years old)	Both	Immunoglobulin A nephropathy (IgAN) non progressor	24922509	details
Feces	Detected but not Quantified	Adult (>18 years old)	Both	Immunoglobulin A nephropathy (IgAN) progressor	24922509	details
Feces	Detected but not Quantified	Children (1-13 years old)	Both	Autism	24130822	details
Feces	Detected but not Quantified	Children (1-13 years old)	Both	Pervasive Developmental Disorder Not Otherwise Specified	24130822	details

Associated Disorders and Diseases

Disease References

Autism
De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Pervasive developmental disorder not otherwise specified
De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]

Associated OMIM IDs

209850 (Autism)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB003494

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7958

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 2,6-Dimethyl-4-heptanone (HMDB0031417)

Structure for HMDB0031417 (2,6-Dimethyl-4-heptanone)