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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:00 UTC
Update Date2023-02-21 17:20:15 UTC
HMDB IDHMDB0031268
Secondary Accession Numbers
  • HMDB31268
Metabolite Identification
Common NameAmyl propyl ketone
DescriptionAmyl propyl ketone, also known as nonan-4-one or propyl amyl ketone, 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, amyl propyl ketone is considered to be an oxygenated hydrocarbon. Based on a literature review very few articles have been published on Amyl propyl ketone.
Structure
Data?1677000015
Synonyms
ValueSource
Nonan-4-oneHMDB
Pentyl propyl ketoneHMDB
Propyl amyl ketoneHMDB
Chemical FormulaC9H18O
Average Molecular Weight142.2386
Monoisotopic Molecular Weight142.135765198
IUPAC Namenonan-4-one
Traditional Name4-nonanone
CAS Registry Number4485-09-0
SMILES
CCCCCC(=O)CCC
InChI Identifier
InChI=1S/C9H18O/c1-3-5-6-8-9(10)7-4-2/h3-8H2,1-2H3
InChI KeyTYBCSQFBSWACAA-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
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point188.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility284.4 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.015 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.61 g/LALOGPS
logP3.07ALOGPS
logP3.29ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity43.85 m³·mol⁻¹ChemAxon
Polarizability18.32 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]+134.71531661259
DarkChem[M-H]-131.92831661259
DeepCCS[M+H]+138.46530932474
DeepCCS[M-H]-135.78830932474
DeepCCS[M-2H]-172.57230932474
DeepCCS[M+Na]+147.58930932474
AllCCS[M+H]+137.432859911
AllCCS[M+H-H2O]+133.332859911
AllCCS[M+NH4]+141.232859911
AllCCS[M+Na]+142.432859911
AllCCS[M-H]-139.732859911
AllCCS[M+Na-2H]-142.032859911
AllCCS[M+HCOO]-144.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Amyl propyl ketoneCCCCCC(=O)CCC1321.7Standard polar33892256
Amyl propyl ketoneCCCCCC(=O)CCC1046.2Standard non polar33892256
Amyl propyl ketoneCCCCCC(=O)CCC1053.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Amyl propyl ketone,1TMS,isomer #1CCC=C(CCCCC)O[Si](C)(C)C1249.7Semi standard non polar33892256
Amyl propyl ketone,1TMS,isomer #1CCC=C(CCCCC)O[Si](C)(C)C1244.1Standard non polar33892256
Amyl propyl ketone,1TMS,isomer #2CCCCC=C(CCC)O[Si](C)(C)C1241.7Semi standard non polar33892256
Amyl propyl ketone,1TMS,isomer #2CCCCC=C(CCC)O[Si](C)(C)C1226.1Standard non polar33892256
Amyl propyl ketone,1TBDMS,isomer #1CCC=C(CCCCC)O[Si](C)(C)C(C)(C)C1459.4Semi standard non polar33892256
Amyl propyl ketone,1TBDMS,isomer #1CCC=C(CCCCC)O[Si](C)(C)C(C)(C)C1432.9Standard non polar33892256
Amyl propyl ketone,1TBDMS,isomer #2CCCCC=C(CCC)O[Si](C)(C)C(C)(C)C1453.3Semi standard non polar33892256
Amyl propyl ketone,1TBDMS,isomer #2CCCCC=C(CCC)O[Si](C)(C)C(C)(C)C1403.1Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Amyl propyl ketone EI-B (Non-derivatized)splash10-0006-9000000000-ed1056ec4790ac686ee32017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Amyl propyl ketone EI-B (Non-derivatized)splash10-0006-9000000000-ed1056ec4790ac686ee32018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amyl propyl ketone GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-9000000000-770e1505d79f68968d7e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Amyl propyl ketone 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 - Amyl propyl ketone 10V, Positive-QTOFsplash10-0006-1900000000-ad5c040baedff51ef58e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amyl propyl ketone 20V, Positive-QTOFsplash10-0596-9400000000-44fba80150416b680a142016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amyl propyl ketone 40V, Positive-QTOFsplash10-052f-9000000000-72c688fbe39710c017412016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amyl propyl ketone 10V, Negative-QTOFsplash10-0006-1900000000-2b5fda3f38e86d45bd882016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amyl propyl ketone 20V, Negative-QTOFsplash10-0006-5900000000-cbe3cd6de7f0c03b58872016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amyl propyl ketone 40V, Negative-QTOFsplash10-06s6-9100000000-51afe2b2f926ccf4b87b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amyl propyl ketone 10V, Positive-QTOFsplash10-000x-9100000000-e1c7f1c5ce0c172a5e182021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amyl propyl ketone 20V, Positive-QTOFsplash10-0596-9000000000-cd5b83dbffde7a66e2c52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amyl propyl ketone 40V, Positive-QTOFsplash10-0006-9000000000-a38e90dd42c45d1f56132021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amyl propyl ketone 10V, Negative-QTOFsplash10-0006-0900000000-31a4c0b614cfbc7c31562021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amyl propyl ketone 20V, Negative-QTOFsplash10-0007-9500000000-2e27da366796c737c5582021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Amyl propyl ketone 40V, Negative-QTOFsplash10-066u-9000000000-3f59132aa8c3709b528f2021-09-25Wishart 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
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003310
KNApSAcK IDC00035504
Chemspider ID70611
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound78236
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1452871
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.. .