Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:43:05 UTC
Update Date2023-02-21 17:20:32 UTC
HMDB IDHMDB0031429
Secondary Accession Numbers
  • HMDB31429
Metabolite Identification
Common Name2,4-Dimethyl-3-pentanone
Description2,4-Dimethyl-3-pentanone, also known as diisopropyl ketone or (iso-C3H7)2co, 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. 2,4-Dimethyl-3-pentanone is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 2,4-Dimethyl-3-pentanone.
Structure
Data?1677000032
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
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
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-69 °CNot Available
Boiling Point125.40 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility5.7 mg/mL at 25 °CNot Available
LogP1.86Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+126.45331661259
DarkChem[M-H]-120.64331661259
DeepCCS[M+H]+132.17430932474
DeepCCS[M-H]-129.81530932474
DeepCCS[M-2H]-166.1430932474
DeepCCS[M+Na]+141.09330932474
AllCCS[M+H]+126.832859911
AllCCS[M+H-H2O]+122.632859911
AllCCS[M+NH4]+130.732859911
AllCCS[M+Na]+131.832859911
AllCCS[M-H]-129.232859911
AllCCS[M+Na-2H]-132.632859911
AllCCS[M+HCOO]-136.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4-Dimethyl-3-pentanoneCC(C)C(=O)C(C)C1042.2Standard polar33892256
2,4-Dimethyl-3-pentanoneCC(C)C(=O)C(C)C778.1Standard non polar33892256
2,4-Dimethyl-3-pentanoneCC(C)C(=O)C(C)C790.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,4-Dimethyl-3-pentanone,1TMS,isomer #1CC(C)=C(O[Si](C)(C)C)C(C)C993.7Semi standard non polar33892256
2,4-Dimethyl-3-pentanone,1TMS,isomer #1CC(C)=C(O[Si](C)(C)C)C(C)C964.8Standard non polar33892256
2,4-Dimethyl-3-pentanone,1TBDMS,isomer #1CC(C)=C(O[Si](C)(C)C(C)(C)C)C(C)C1220.7Semi standard non polar33892256
2,4-Dimethyl-3-pentanone,1TBDMS,isomer #1CC(C)=C(O[Si](C)(C)C(C)(C)C)C(C)C1183.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2,4-Dimethyl-3-pentanone EI-B (Non-derivatized)splash10-0006-9000000000-1d1a0ce69adf31b365842017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2,4-Dimethyl-3-pentanone EI-B (Non-derivatized)splash10-0006-9000000000-ae8109b01439d115af032017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2,4-Dimethyl-3-pentanone EI-B (Non-derivatized)splash10-0006-9000000000-1d1a0ce69adf31b365842018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2,4-Dimethyl-3-pentanone EI-B (Non-derivatized)splash10-0006-9000000000-ae8109b01439d115af032018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dimethyl-3-pentanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-9000000000-630cab4aaf4e20a086ef2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4-Dimethyl-3-pentanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-3-pentanone 10V, Positive-QTOFsplash10-014i-2900000000-4de49e32e2a95ae015502016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-3-pentanone 20V, Positive-QTOFsplash10-014i-7900000000-2e0373beec33d50887462016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-3-pentanone 40V, Positive-QTOFsplash10-000w-9000000000-d6ba038464e8147c26dd2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-3-pentanone 10V, Negative-QTOFsplash10-03di-0900000000-77b1e5589923485fecf62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-3-pentanone 20V, Negative-QTOFsplash10-03di-2900000000-b8bf39e4eabd6b71771c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-3-pentanone 40V, Negative-QTOFsplash10-052b-9100000000-4d45c82b2a926f454ad72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-3-pentanone 10V, Positive-QTOFsplash10-00kb-9300000000-a37d0e6bd2340749f4f22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-3-pentanone 20V, Positive-QTOFsplash10-053s-9000000000-1b769712f56d5ef6f4eb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-3-pentanone 40V, Positive-QTOFsplash10-053r-9000000000-9d94243297765c42c7252021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-3-pentanone 10V, Negative-QTOFsplash10-03di-0900000000-87ba7764343ecec4c93f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-3-pentanone 20V, Negative-QTOFsplash10-03di-3900000000-ac8a707c5431f92838fe2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4-Dimethyl-3-pentanone 40V, Negative-QTOFsplash10-053s-9000000000-b4bb52051972bae9bd5b2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>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
FooDB 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
MarkerDB IDNot Available
Good Scents IDrw1164281
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.. .