Record Information
Version1.0
Creation date2010-04-08 22:08:04 UTC
Update date2018-05-28 22:46:22 UTC
Primary IDFDB008399
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Nonanol
DescriptionConstituent of Scotch spearmint oil and yarrow oil from Achillea fragrantissima. 3-Nonanol is found in spearmint and herbs and spices.
CAS Number624-51-1
Structure
Thumb
Synonyms
SynonymSource
Ethyl hexyl carbinolHMDB
EthylhexylcarbinolHMDB
HexylethylcarbinolHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.41 g/LALOGPS
logP3.44ALOGPS
logP3.08ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)18.25ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity44.88 m³·mol⁻¹ChemAxon
Polarizability19.25 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H20O
IUPAC namenonan-3-ol
InChI IdentifierInChI=1S/C9H20O/c1-3-5-6-7-8-9(10)4-2/h9-10H,3-8H2,1-2H3
InChI KeyGYSCXPVAKHVAAY-UHFFFAOYSA-N
Isomeric SMILESCCCCCCC(O)CC
Average Molecular Weight144.2545
Monoisotopic Molecular Weight144.151415262
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
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.94%; H 13.97%; O 11.09%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water Solubility0.315 mg/mL at 25 oCSUZUKI,T (1991)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
ChemSpider ID11715
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID12216
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31732
CRC / DFC (Dictionary of Food Compounds) IDDHQ16-M:DHQ16-M
EAFUS IDNot Available
Dr. Duke IDNONAN-3-OL
BIGG IDNot Available
KNApSAcK IDNot Available
HET 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
FoodReference
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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).