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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-05-18 15:59:05 UTC
Update Date2020-02-26 21:39:06 UTC
HMDB IDHMDB0013821
Secondary Accession Numbers
  • HMDB13821
Metabolite Identification
Common Name2-Methyl-4-heptanone
Description2-Methyl-4-heptanone, also known as isobutyl propyl ketone or DIBK, 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, 2-methyl-4-heptanone is considered to be an oxygenated hydrocarbon lipid molecule. 2-Methyl-4-heptanone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Data?1582753146
Synonyms
ValueSource
2-Methylheptan-4-oneHMDB
Isobutyl N-propyl ketoneHMDB
Isobutyl propyl ketoneHMDB
2-Methyl-4-heptanoneHMDB
6-Methyl-4-heptanoneHMDB
Chemical FormulaC8H16O
Average Molecular Weight128.215
Monoisotopic Molecular Weight128.120115135
IUPAC Name2-methylheptan-4-one
Traditional Name4-heptanone, 2-methyl-
CAS Registry Number626-33-5
SMILES
CCCC(=O)CC(C)C
InChI Identifier
InChI=1S/C8H16O/c1-4-5-8(9)6-7(2)3/h7H,4-6H2,1-3H3
InChI KeyAKRJXOYALOGLHQ-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.
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 Descriptors
Ontology
Disposition

Source:

Biological location:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point155 °CNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.98 g/LALOGPS
logP2.39ALOGPS
logP2.68ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity39.2 m³·mol⁻¹ChemAxon
Polarizability16.05 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Not Available
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not Quantified Adult (>18 years old)BothNormal
    • Zhang, S., Liu, L...
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003494
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7958
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available