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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-08 14:58:32 UTC
Update Date2023-02-21 17:18:38 UTC
HMDB IDHMDB0029165
Secondary Accession Numbers
  • HMDB29165
Metabolite Identification
Common Name1,3-Diacetylpropane
Description1,3-Diacetylpropane 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. Based on a literature review a significant number of articles have been published on 1,3-Diacetylpropane.
Structure
Data?1676999918
SynonymsNot Available
Chemical FormulaC7H12O2
Average Molecular Weight128.169
Monoisotopic Molecular Weight128.083729628
IUPAC Nameheptane-2,6-dione
Traditional Nameheptane-2,6-dione
CAS Registry NumberNot Available
SMILES
CC(=O)CCCC(C)=O
InChI Identifier
InChI=1S/C7H12O2/c1-6(8)4-3-5-7(2)9/h3-5H2,1-2H3
InChI KeyVAIFYHGFLAPCON-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
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility14.1 g/LALOGPS
logP0.56ALOGPS
logP0.71ChemAxon
logS-0.96ALOGPS
pKa (Strongest Acidic)19.24ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity35.24 m³·mol⁻¹ChemAxon
Polarizability14.27 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]+129.73231661259
DarkChem[M-H]-124.23631661259
DeepCCS[M+H]+130.6730932474
DeepCCS[M-H]-128.55830932474
DeepCCS[M-2H]-164.5330932474
DeepCCS[M+Na]+139.37630932474
AllCCS[M+H]+130.032859911
AllCCS[M+H-H2O]+125.832859911
AllCCS[M+NH4]+133.932859911
AllCCS[M+Na]+135.132859911
AllCCS[M-H]-130.732859911
AllCCS[M+Na-2H]-133.432859911
AllCCS[M+HCOO]-136.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,3-DiacetylpropaneCC(=O)CCCC(C)=O1614.7Standard polar33892256
1,3-DiacetylpropaneCC(=O)CCCC(C)=O992.4Standard non polar33892256
1,3-DiacetylpropaneCC(=O)CCCC(C)=O1039.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1,3-Diacetylpropane,1TMS,isomer #1CC(=O)CCC=C(C)O[Si](C)(C)C1250.7Semi standard non polar33892256
1,3-Diacetylpropane,1TMS,isomer #1CC(=O)CCC=C(C)O[Si](C)(C)C1209.4Standard non polar33892256
1,3-Diacetylpropane,1TMS,isomer #2C=C(CCCC(C)=O)O[Si](C)(C)C1231.7Semi standard non polar33892256
1,3-Diacetylpropane,1TMS,isomer #2C=C(CCCC(C)=O)O[Si](C)(C)C1192.2Standard non polar33892256
1,3-Diacetylpropane,2TMS,isomer #1CC(=CCC=C(C)O[Si](C)(C)C)O[Si](C)(C)C1448.5Semi standard non polar33892256
1,3-Diacetylpropane,2TMS,isomer #1CC(=CCC=C(C)O[Si](C)(C)C)O[Si](C)(C)C1370.1Standard non polar33892256
1,3-Diacetylpropane,2TMS,isomer #2C=C(CCC=C(C)O[Si](C)(C)C)O[Si](C)(C)C1401.4Semi standard non polar33892256
1,3-Diacetylpropane,2TMS,isomer #2C=C(CCC=C(C)O[Si](C)(C)C)O[Si](C)(C)C1358.9Standard non polar33892256
1,3-Diacetylpropane,2TMS,isomer #3C=C(CCCC(=C)O[Si](C)(C)C)O[Si](C)(C)C1365.2Semi standard non polar33892256
1,3-Diacetylpropane,2TMS,isomer #3C=C(CCCC(=C)O[Si](C)(C)C)O[Si](C)(C)C1387.6Standard non polar33892256
1,3-Diacetylpropane,1TBDMS,isomer #1CC(=O)CCC=C(C)O[Si](C)(C)C(C)(C)C1466.8Semi standard non polar33892256
1,3-Diacetylpropane,1TBDMS,isomer #1CC(=O)CCC=C(C)O[Si](C)(C)C(C)(C)C1422.7Standard non polar33892256
1,3-Diacetylpropane,1TBDMS,isomer #2C=C(CCCC(C)=O)O[Si](C)(C)C(C)(C)C1441.7Semi standard non polar33892256
1,3-Diacetylpropane,1TBDMS,isomer #2C=C(CCCC(C)=O)O[Si](C)(C)C(C)(C)C1392.4Standard non polar33892256
1,3-Diacetylpropane,2TBDMS,isomer #1CC(=CCC=C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1878.6Semi standard non polar33892256
1,3-Diacetylpropane,2TBDMS,isomer #1CC(=CCC=C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1820.8Standard non polar33892256
1,3-Diacetylpropane,2TBDMS,isomer #2C=C(CCC=C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1847.9Semi standard non polar33892256
1,3-Diacetylpropane,2TBDMS,isomer #2C=C(CCC=C(C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1793.1Standard non polar33892256
1,3-Diacetylpropane,2TBDMS,isomer #3C=C(CCCC(=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1814.3Semi standard non polar33892256
1,3-Diacetylpropane,2TBDMS,isomer #3C=C(CCCC(=C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1792.6Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,3-Diacetylpropane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-ea05bc3c8896a175c2162017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,3-Diacetylpropane 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 - 1,3-Diacetylpropane 10V, Positive-QTOFsplash10-01t9-1900000000-604965c4ec5d18f5a26e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diacetylpropane 20V, Positive-QTOFsplash10-01t9-5900000000-20610895a7d0c19f95712017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diacetylpropane 40V, Positive-QTOFsplash10-0udl-9000000000-29d38cf2b8c8dc0dbbfc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diacetylpropane 10V, Negative-QTOFsplash10-004i-0900000000-880ea36794e2924d5b182017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diacetylpropane 20V, Negative-QTOFsplash10-004i-3900000000-513ac975b105586a90d62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diacetylpropane 40V, Negative-QTOFsplash10-0a4i-9200000000-72cef02c1d897038c4372017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diacetylpropane 10V, Negative-QTOFsplash10-004i-4900000000-7bd6e917df2fd4c286e82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diacetylpropane 20V, Negative-QTOFsplash10-0a4l-9300000000-1b3fc07930a3aa7c1fb82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diacetylpropane 40V, Negative-QTOFsplash10-0a4i-9000000000-f2693875326684e0aa782021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diacetylpropane 10V, Positive-QTOFsplash10-01ox-9300000000-0ba6a5af3683847237932021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diacetylpropane 20V, Positive-QTOFsplash10-0006-9000000000-beeab26cc6e89172766c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Diacetylpropane 40V, Positive-QTOFsplash10-0006-9000000000-5a88d7632e430d47820f2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart 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 LocationsNot Available
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.255 +/- 0.237 umol/mmol creatinineAdult (>18 years old)BothNot Available details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected and Quantified0.096(0.012-0.211) umol/mmol creatinineAdult (>18 years old)BothLeukemia details
UrineDetected and Quantified0.096 +/- 0.012 umol/mmol creatinineAdult (>18 years old)BothLeukemia details
Associated Disorders and Diseases
Disease References
Leukemia
  1. Lee SH, Suh JW, Chung BC, Kim SO: Polyamine profiles in the urine of patients with leukemia. Cancer Lett. 1998 Jan 9;122(1-2):1-8. [PubMed:9464484 ]
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID90831
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound100532
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available