Record Information
Version1.0
Creation date2010-04-08 22:05:49 UTC
Update date2015-07-20 21:55:50 UTC
Primary IDFDB003494
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,6-Dimethyl-4-heptanone
DescriptionFlavouring ingredient
CAS Number108-83-8
Structure
Thumb
Synonyms
SynonymSource
Isobutyl N-propyl ketoneHMDB
Isobutyl propyl ketoneHMDB
DIBKHMDB
Diisobutyl ketoneHMDB
2,6-Dimethyl-4-heptanoneMeSH
DIBCHMDB
Isobutyl ketoneHMDB
IsovaleroneHMDB
s-DiisopropylacetoneHMDB
(iso-C4H9)2CObiospider
2,5-Dimethyl-4-heptanonebiospider
2,6-dimethyl-4-heptanone (diisobutyl ketone)biospider
2,6-Dimethyl-heptan-4-onbiospider
2,6-Dimethylheptan-4-onebiospider
2,6-Dimethylheptanonebiospider
2,6-Dimetil-eptan-4-onebiospider
4-Heptanone, 2,6-dimethyl-biospider
4-HEPTANONE,2,6-DIMETHYL DIISOBUTYL,KETONEbiospider
C9-Ketonesbiospider
Di-isobutylcetonebiospider
Dibutyl ketonebiospider
DIIsobutilchetonebiospider
Diisobutyl ketone [UN1157] [Flammable liquid]biospider
DIIsobutylketonbiospider
DIIsobutylketonebiospider
Diisopropylacetonedb_source
FEMA 3537db_source
Heptanone, 2,6-dimethyl-, 4-biospider
Ketones, C9-branchedbiospider
S-dIIsopropylacetonebiospider
Sec-dIIsopropyl acetonebiospider
SYM-dIIsopropylacetonebiospider
Valeronebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.98 g/LALOGPS
logP2.71ALOGPS
logP2.97ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity43.75 m³·mol⁻¹ChemAxon
Polarizability17.77 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H18O
IUPAC name2,6-dimethylheptan-4-one
InChI IdentifierInChI=1S/C9H18O/c1-7(2)5-9(10)6-8(3)4/h7-8H,5-6H2,1-4H3
InChI KeyPTTPXKJBFFKCEK-UHFFFAOYSA-N
Isomeric SMILESCC(C)CC(=O)CC(C)C
Average Molecular Weight142.2386
Monoisotopic Molecular Weight142.135765198
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.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 76.00%; H 12.75%; O 11.25%DFC
Melting Point-41.5 oC
Boiling PointBp11 56°DFC
Experimental Water Solubility2.64 mg/mL at 24 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive Indexn20D 1.4128DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4r-9000000000-9382d11942152900dc11View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052r-9100000000-9e44efa94d39c79fda18View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4r-9000000000-1969d8f7cb8d04d73fe5View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4r-9000000000-9382d11942152900dc11View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052r-9100000000-9e44efa94d39c79fda18View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4r-9000000000-1969d8f7cb8d04d73fe5View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4r-9000000000-9382d11942152900dc11View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052r-9100000000-9e44efa94d39c79fda18View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4r-9000000000-1969d8f7cb8d04d73fe5View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4r-9000000000-9382d11942152900dc11View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052r-9100000000-9e44efa94d39c79fda18View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4r-9000000000-1969d8f7cb8d04d73fe5View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-9000000000-701180f8d1e0dc3c58b1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-1900000000-c4ce22e000a4fd332b2eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-5900000000-2b9194a6e7eb8115410cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9100000000-fdaec16602306530a9e0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1900000000-d164beed8d14b9553579View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-9400000000-8ae2e3879d0d03172db4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-99428e335596fe56c29cView in MoNA
MSMass Spectrum (Electron Ionization)splash10-0a4r-9000000000-9fe0d157a8b7ac394c53View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID7670
ChEMBL IDCHEMBL3182186
KEGG Compound IDNot Available
Pubchem Compound ID7958
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31417
CRC / DFC (Dictionary of Food Compounds) IDCZV00-N:CZV00-N
EAFUS ID938
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1036771
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
metallic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pineapple
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
banana
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference