Record Information
Version1.0
Creation date2010-04-08 22:05:45 UTC
Update date2019-11-27 17:08:58 UTC
Primary IDFDB003309
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Nonanone
Description3-Nonanone, also known as fema 3440 or nonan-3-one, 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 lipid molecule. 3-Nonanone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 3-Nonanone is a sweet, fresh, and fruity tasting compound. 3-Nonanone has been detected, but not quantified in, fruits. This could make 3-nonanone a potential biomarker for the consumption of these foods.
CAS Number925-78-0
Structure
Thumb
Synonyms
SynonymSource
Ethyl hexyl ketoneHMDB
Ethyl N-hexyl ketoneHMDB
FEMA 3440HMDB
N-Hexyl ethyl ketoneHMDB
Nonan-3-oneHMDB
Ethyl n-hexyl ketonebiospider
N-hexyl ethyl ketonebiospider
nonan-3-onebiospider
Predicted 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H18O
IUPAC namenonan-3-one
InChI IdentifierInChI=1S/C9H18O/c1-3-5-6-7-8-9(10)4-2/h3-8H2,1-2H3
InChI KeyIYTXKIXETAELAV-UHFFFAOYSA-N
Isomeric SMILESCCCCCCC(=O)CC
Average Molecular Weight142.2386
Monoisotopic Molecular Weight142.135765198
Classification
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
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 76.00%; H 12.75%; O 11.25%DFC
Melting PointFp -8°DFC
Boiling PointBp20 86°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd20 0.83DFC
Refractive Indexn20D 1.4208DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-054o-9000000000-576b2a3e3912b972f8c1View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-054o-9000000000-576b2a3e3912b972f8c1View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9100000000-715ee89f8599c8415339View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1900000000-28883ed659f247270daaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-9400000000-c53d4c2f93c8985a5b7aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-e88913da86061a44a36bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-36844d21bfd5cef7dd4aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-4900000000-99ecbe8f706163a5bfbeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0avi-9100000000-7e2f9ee135f806e68d81View in MoNA
ChemSpider ID55177
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61235
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31267
CRC / DFC (Dictionary of Food Compounds) IDCVW71-M:CVW71-M
EAFUS ID2696
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1032891
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
fresh
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
jasmin
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spicy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
leaf
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference