ContaminantDB: 2,6-Dimethyl-4-heptanone

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (1)XML

Record Information

Version

1.0

Creation Date

2014-09-11 05:20:47 UTC

Update Date

2026-03-31 18:12:08 UTC

Accession Number

CHEM003840

Identification

Common Name

2,6-Dimethyl-4-heptanone

Class

Small Molecule

Description

2,6-Dimethyl-4-heptanone is a flavouring ingredient belonging to the family of Ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be H).

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Urine
HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
T3DB toxins
ToxCast & Tox21 Chemicals

Contaminant Type

Flavouring Agent
Food Toxin
Household Toxin
Metabolite
Organic Compound
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Isobutyl N-propyl ketone	HMDB
Isobutyl propyl ketone	HMDB
DIBK	MeSH, HMDB
Diisobutyl ketone	MeSH, HMDB
2,6-Dimethyl-4-heptanone	MeSH
DIBC	HMDB
Isobutyl ketone	HMDB
Isovalerone	HMDB
s-Diisopropylacetone	HMDB

Chemical Formula

C₉H₁₈O

Average Molecular Mass

142.239 g/mol

Monoisotopic Mass

142.136 g/mol

CAS Registry Number

108-83-8

IUPAC Name

2,6-dimethylheptan-4-one

Traditional Name

2,6-dimethyl-4-heptanone

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

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Liquid

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	-41.5 °C
Boiling Point	165°C (329°F)
Solubility	2.64 mg/mL at 24 °C

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	1	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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
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	splash10-000f-9700000000-070208453b6c2c82a8a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-f3555d87c8ca11d4515d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a5c-9000000000-5ca25c77f9e1d0a97dda	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-31a4c0b614cfbc7c3156	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4l-9400000000-6ee1ede4154a6ee5af3f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00l6-9000000000-24ededd73984f33919dd	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

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

No indication of carcinogenicity to humans (not listed by IARC).

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0031417

FooDB ID

FDB003494

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

7670

ChEBI ID

Not Available

PubChem Compound ID

7958

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Link

General References

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

2,6-Dimethyl-4-heptanone (CHEM003840)

Structure for CHEM003840: 2,6-Dimethyl-4-heptanone