Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:00 UTC
Update Date2023-02-21 17:20:14 UTC
HMDB IDHMDB0031267
Secondary Accession Numbers
  • HMDB31267
Metabolite Identification
Common Name3-Nonanone
Description3-Nonanone 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, 3-nonanone is considered to be an oxygenated hydrocarbon. 3-Nonanone is a sweet, fresh, and fruity tasting compound. 3-Nonanone has been detected, but not quantified in, several different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), domestic pigs (Sus scrofa domestica), fruits, and milk (cow). This could make 3-nonanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Nonanone.
Structure
Data?1677000014
Synonyms
ValueSource
Ethyl hexyl ketoneHMDB
Ethyl N-hexyl ketoneHMDB
FEMA 3440HMDB
N-Hexyl ethyl ketoneHMDB
Nonan-3-oneHMDB
Chemical FormulaC9H18O
Average Molecular Weight142.2386
Monoisotopic Molecular Weight142.135765198
IUPAC Namenonan-3-one
Traditional Name3-nonanone
CAS Registry Number925-78-0
SMILES
CCCCCCC(=O)CC
InChI Identifier
InChI=1S/C9H18O/c1-3-5-6-7-8-9(10)4-2/h3-8H2,1-2H3
InChI KeyIYTXKIXETAELAV-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 effect
Disposition
ProcessNot Available
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-8 °CNot Available
Boiling Point187.00 to 188.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0 slightlyThe Good Scents Company Information System
LogP3.015 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.42 g/LALOGPS
logP3.14ALOGPS
logP3.29ChemAxon
logS-2.5ALOGPS
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
Polarizability18.41 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]+134.34831661259
DarkChem[M-H]-131.91331661259
DeepCCS[M+H]+139.06630932474
DeepCCS[M-H]-136.13830932474
DeepCCS[M-2H]-173.17330932474
DeepCCS[M+Na]+148.1330932474
AllCCS[M+H]+137.432859911
AllCCS[M+H-H2O]+133.332859911
AllCCS[M+NH4]+141.232859911
AllCCS[M+Na]+142.332859911
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
3-NonanoneCCCCCCC(=O)CC1359.3Standard polar33892256
3-NonanoneCCCCCCC(=O)CC1056.1Standard non polar33892256
3-NonanoneCCCCCCC(=O)CC1078.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Nonanone,1TMS,isomer #1CC=C(CCCCCC)O[Si](C)(C)C1261.4Semi standard non polar33892256
3-Nonanone,1TMS,isomer #1CC=C(CCCCCC)O[Si](C)(C)C1254.1Standard non polar33892256
3-Nonanone,1TMS,isomer #2CCCCCC=C(CC)O[Si](C)(C)C1258.2Semi standard non polar33892256
3-Nonanone,1TMS,isomer #2CCCCCC=C(CC)O[Si](C)(C)C1242.2Standard non polar33892256
3-Nonanone,1TBDMS,isomer #1CC=C(CCCCCC)O[Si](C)(C)C(C)(C)C1477.5Semi standard non polar33892256
3-Nonanone,1TBDMS,isomer #1CC=C(CCCCCC)O[Si](C)(C)C(C)(C)C1443.8Standard non polar33892256
3-Nonanone,1TBDMS,isomer #2CCCCCC=C(CC)O[Si](C)(C)C(C)(C)C1471.5Semi standard non polar33892256
3-Nonanone,1TBDMS,isomer #2CCCCCC=C(CC)O[Si](C)(C)C(C)(C)C1426.0Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 3-Nonanone EI-B (Non-derivatized)splash10-054o-9000000000-576b2a3e3912b972f8c12017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 3-Nonanone EI-B (Non-derivatized)splash10-054o-9000000000-576b2a3e3912b972f8c12018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Nonanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9100000000-715ee89f8599c84153392017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Nonanone 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 - 3-Nonanone 10V, Positive-QTOFsplash10-0006-1900000000-28883ed659f247270daa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonanone 20V, Positive-QTOFsplash10-052f-9400000000-c53d4c2f93c8985a5b7a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonanone 40V, Positive-QTOFsplash10-052f-9000000000-e88913da86061a44a36b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonanone 10V, Negative-QTOFsplash10-0006-0900000000-36844d21bfd5cef7dd4a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonanone 20V, Negative-QTOFsplash10-0006-4900000000-99ecbe8f706163a5bfbe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonanone 40V, Negative-QTOFsplash10-0avi-9100000000-7e2f9ee135f806e68d812016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonanone 10V, Negative-QTOFsplash10-0006-0900000000-31a4c0b614cfbc7c31562021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonanone 20V, Negative-QTOFsplash10-06r6-8900000000-7496fcaec08b61b3a1c62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonanone 40V, Negative-QTOFsplash10-0a4i-9000000000-0abf00616b4aa3e1385d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonanone 10V, Positive-QTOFsplash10-052f-9000000000-d9ac35d11c229890377d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonanone 20V, Positive-QTOFsplash10-0a4l-9000000000-88e194e384597211c3162021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonanone 40V, Positive-QTOFsplash10-0a4l-9000000000-8227f4fcf71ffe496a482021-09-24Wishart 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 IDFDB003309
KNApSAcK IDC00055664
Chemspider ID55177
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNonanone
METLIN IDNot Available
PubChem Compound61235
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1032891
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.. .