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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:43:05 UTC
Update Date2019-07-23 06:08:45 UTC
HMDB IDHMDB0031429
Secondary Accession Numbers
  • HMDB31429
Metabolite Identification
Common Name2,4-Dimethyl-3-pentanone
Description2,4-Dimethyl-3-pentanone is isolated from lavender oil (Lavendula officinalis hybrid
Structure
Data?1563862125
Synonyms
ValueSource
(iso-C3H7)2COHMDB
2, 4-Dimethyl-3-pentanoneHMDB
2,4-Dimethyl-3-pentanone (diisopropyl ketone)HMDB
2,4-Dimethylpentan-3-oneHMDB
3-PENTANONE,2,4-dimethylHMDB
Diisopropyl ketoneHMDB
DIIsopropylketoneHMDB
IsobutyroneHMDB
Isopropyl ketoneHMDB
Chemical FormulaC7H14O
Average Molecular Weight114.1855
Monoisotopic Molecular Weight114.10446507
IUPAC Name2,4-dimethylpentan-3-one
Traditional Name2,4-dimethyl-3-pentanone
CAS Registry Number565-80-0
SMILES
CC(C)C(=O)C(C)C
InChI Identifier
InChI=1S/C7H14O/c1-5(2)7(8)6(3)4/h5-6H,1-4H3
InChI KeyHXVNBWAKAOHACI-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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
Ontology
Disposition

Source:

Biological location:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-69 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility5.7 mg/mL at 25 °CNot Available
LogP1.86Not Available
Predicted Properties
PropertyValueSource
Water Solubility7.12 g/LALOGPS
logP1.91ALOGPS
logP2.59ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity34.6 m³·mol⁻¹ChemAxon
Polarizability13.97 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-1d1a0ce69adf31b36584JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-ae8109b01439d115af03JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-1d1a0ce69adf31b36584JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-ae8109b01439d115af03JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-9000000000-630cab4aaf4e20a086efJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-2900000000-4de49e32e2a95ae01550JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-7900000000-2e0373beec33d5088746JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000w-9000000000-d6ba038464e8147c26ddJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-77b1e5589923485fecf6JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-2900000000-b8bf39e4eabd6b71771cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052b-9100000000-4d45c82b2a926f454ad7JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Normal
details
SalivaDetected but not Quantified Adult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003508
KNApSAcK IDNot Available
Chemspider ID10797
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11271
PDB IDNot Available
ChEBI ID87754
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .