Record Information
Version1.0
Creation date2010-04-08 22:12:15 UTC
Update date2018-05-29 01:24:52 UTC
Primary IDFDB016138
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Hydroxy-3-nonanone
Description1-Hydroxy-3-nonanone belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, 1-hydroxy-3-nonanone is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on 1-Hydroxy-3-nonanone.
CAS Number67801-46-1
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility2.56 g/LALOGPS
logP1.99ALOGPS
logP2ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)15.79ChemAxon
pKa (Strongest Basic)-2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity45.63 m³·mol⁻¹ChemAxon
Polarizability19.34 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H18O2
IUPAC name1-hydroxynonan-3-one
InChI IdentifierInChI=1S/C9H18O2/c1-2-3-4-5-6-9(11)7-8-10/h10H,2-8H2,1H3
InChI KeyKCTDZLVBGWXNSQ-UHFFFAOYSA-N
Isomeric SMILESCCCCCCC(=O)CCO
Average Molecular Weight158.238
Monoisotopic Molecular Weight158.13067982
Classification
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Beta-hydroxy ketone
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1-Hydroxy-3-nonanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9000000000-d90a201576b78660e39bSpectrum
Predicted GC-MS1-Hydroxy-3-nonanone, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-8900000000-6a151e3a4524f7d137aeSpectrum
Predicted GC-MS1-Hydroxy-3-nonanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052f-1900000000-454453cfdc833e0b86c12016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0596-9700000000-1e490b2c238d4791416f2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-1878dcea100a9d94fd9b2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1900000000-c519b5daea557898bece2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0570-4900000000-fe36349c82812a7db3b82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-054p-9200000000-393a86e424f9579623822016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-1e15e7afd697588bd4542021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03kc-9700000000-cec298e97ac349e1210d2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0007-9000000000-f8b970202e01c6d3350e2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4l-9200000000-c99e5353429e277328ba2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0596-9000000000-54db386a4c06558c918a2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-1be56bc3e87bc6f5c51d2021-09-25View Spectrum
NMRNot Available
ChemSpider ID4515083
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5362570
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37143
CRC / DFC (Dictionary of Food Compounds) IDKOO15-X:KOO15-X
EAFUS ID2698
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference