Record Information
Version2.0
Created at2024-09-11 13:26:41 UTC
Updated at2024-09-11 13:26:41 UTC
NP-MRD IDNP0338011
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-Hydroxy-3-nonanone
Description1-Hydroxy-3-nonanone, also known as 2-heptanoyl-1-ethanol or 3-nonanon-1-ol, 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 lipid molecule. 1-Hydroxy-3-nonanone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
Synonyms
ValueSource
1-Hydroxynonan-3-oneHMDB
2-Heptanoyl-1-ethanolHMDB
3-Nonanon-1-olHMDB
Chemical FormulaC9H18O2
Average Mass158.2380 Da
Monoisotopic Mass158.13068 Da
IUPAC Name1-hydroxynonan-3-one
Traditional Name1-hydroxynonan-3-one
CAS Registry NumberNot Available
SMILES
CCCCCCC(=O)CCO
InChI Identifier
InChI=1S/C9H18O2/c1-2-3-4-5-6-9(11)7-8-10/h10H,2-8H2,1H3
InChI KeyKCTDZLVBGWXNSQ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
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
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
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
HMDB IDHMDB0037143
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016138
KNApSAcK IDNot Available
Chemspider ID4515083
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5362570
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References