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1-Nonanol (FDB003307)

Record Information
Version1.0
Creation date2010-04-08 22:05:45 UTC
Update date2020-09-17 15:32:08 UTC
Primary IDFDB003307
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-Nonanol
Description1-Nonanol, also known as N-nonyl alcohol or 1-hydroxynonane, 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. 1-Nonanol is a straight chain fatty alcohol with nine carbon atoms and the molecular formula CH3(CH2)8OH. It is a colorless to slightly yellow liquid with a citrus odor similar to citronella oil. 1-Nonanol is a very hydrophobic molecule, practically insoluble in water. 1-Nonanol is a bitter, clean, and dusty tasting compound. 1-Nonanol is widespread in nature and it is found in the highest concentration within a few different foods, such as corns, winter savories, and sweet oranges and in a lower concentration in mandarin orange (clementine, tangerine), limes, and peppermints. 1-Nonanol has also been detected, but not quantified in, gingers, rocket salad, muskmelons, mung beans, and evergreen blackberries. It also occurs in oils of orange, citronella and lemon and it is also found in cheese, prickly pears and bread.
CAS Number143-08-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.15 g/LALOGPS
logP3.76ALOGPS
logP3.03ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity45.14 m³·mol⁻¹ChemAxon
Polarizability19.52 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H20O
IUPAC namenonan-1-ol
InChI IdentifierInChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3
InChI KeyZWRUINPWMLAQRD-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCO
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
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 74.94%; H 13.97%; O 11.09%DFC
Melting PointFp -5°DFC
Boiling PointBp7.5 95.6°DFC
Experimental Water Solubility0.14 mg/mL at 25 oCBARTON,AFM (1984)
Experimental logP3.77TEWARI,YB ET AL. (1982)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.83DFC
Refractive Indexn20D 1.4330DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0a4l-9000000000-9e22e30ffe7d627f80772015-03-01View Spectrum
GC-MS1-Nonanol, 1 TMS, GC-MS Spectrumsplash10-0udi-9660000000-b95cd6ab0b8ab89795edSpectrum
GC-MS1-Nonanol, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-2648d772854ff5198870Spectrum
GC-MS1-Nonanol, non-derivatized, GC-MS Spectrumsplash10-0a4l-9000000000-3db8ad4ebd74a7222b40Spectrum
GC-MS1-Nonanol, non-derivatized, GC-MS Spectrumsplash10-052f-9000000000-7317cd2db1aad9ad8ee0Spectrum
GC-MS1-Nonanol, non-derivatized, GC-MS Spectrumsplash10-0udi-9660000000-b95cd6ab0b8ab89795edSpectrum
Predicted GC-MS1-Nonanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05ic-9100000000-622096e54f96877e6b58Spectrum
Predicted GC-MS1-Nonanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fk9-9300000000-229c451d434aed91ee22Spectrum
Predicted GC-MS1-Nonanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS1-Nonanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-0900000000-153de458cd954cb2132a2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-5900000000-12bfcfa88c0327e0b0982016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-ae5f1f9caa44e8850be52016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-c8adf7bea9ed89cf39fe2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-1900000000-dac8124c3dabe2a3e5ad2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002g-9400000000-9650a4167f5689c41eeb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-e529e08a9fa63a62cf272021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-d0a386c95616ef4a24a02021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9100000000-edc6e2c602f80b3d94752021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0ab9-9100000000-57250276a419e6fd1a662021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9000000000-0c595cbe71e6a8b330cf2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-723621f24974dcaa1a2d2021-09-25View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
ChemSpider ID8574
ChEMBL IDCHEMBL24563
KEGG Compound IDC14696
Pubchem Compound ID8914
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDDB03143
HMDB IDHMDB31265
CRC / DFC (Dictionary of Food Compounds) IDCVW62-K:CVW62-K
EAFUS ID2717
Dr. Duke IDN-NONANOL|NONAN-1-OL|NONANOL
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDF09
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID143-08-8
GoodScent IDrw1000211
SuperScent IDNot Available
Wikipedia ID1-Nonanol
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
fat
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
green
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
fresh
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
clean
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fatty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
orange
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
dusty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
wet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oily
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter
  1. Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
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).