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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:41:59 UTC
Update Date2019-01-11 19:42:12 UTC
HMDB IDHMDB0031265
Secondary Accession Numbers
  • HMDB31265
Metabolite Identification
Common Name1-Nonanol
Description1-Nonanol is found in citrus. 1-Nonanol is widespread in nature. 1-Nonanol occurs in oils of orange, citronella and lemon. Also found in cheese, prickly pears and bread. 1-Nonanol is a flavouring agent.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
Structure
Data?1547235732
Synonyms
ValueSource
1-HydroxynonaneChEBI
N-NonanolChEBI
N-Nonyl alcoholChEBI
NonalolChEBI
Nonyl alcoholChEBI
NonylalkoholChEBI
Octyl carbinolChEBI
PelargonalkoholChEBI
Pelargonic alcoholChEBI
Acovenoside cHMDB
Alcohol C9HMDB
FEMA 2789HMDB
N-Nonan-1-olHMDB
Nonan-1-olHMDB
NonanolHMDB
Nonyl alcohol, 8ciHMDB
Chemical FormulaC9H20O
Average Molecular Weight144.2545
Monoisotopic Molecular Weight144.151415262
IUPAC Namenonan-1-ol
Traditional Namenonanol
CAS Registry Number143-08-8
SMILES
CCCCCCCCCO
InChI Identifier
InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3
InChI KeyZWRUINPWMLAQRD-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.14 mg/mL at 25 °CNot Available
LogP3.77Not 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (1 TMS)splash10-0udi-9660000000-b95cd6ab0b8ab89795edView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-2648d772854ff5198870View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4l-9000000000-3db8ad4ebd74a7222b40View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-7317cd2db1aad9ad8ee0View in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-0udi-9660000000-b95cd6ab0b8ab89795edView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05ic-9100000000-622096e54f96877e6b58View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0fk9-9300000000-229c451d434aed91ee22View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-0900000000-153de458cd954cb2132aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-5900000000-12bfcfa88c0327e0b098View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-ae5f1f9caa44e8850be5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-c8adf7bea9ed89cf39feView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-1900000000-dac8124c3dabe2a3e5adView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002g-9400000000-9650a4167f5689c41eebView in MoNA
MSMass Spectrum (Electron Ionization)splash10-0a4l-9000000000-9e22e30ffe7d627f8077View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Normal
details
FecesDetected but not Quantified Adult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not Quantified Adult (>18 years old)Both
Campylobacter jejuni infection
details
FecesDetected but not Quantified Adult (>18 years old)Both
Clostridium difficile infection
details
FecesDetected but not Quantified Adult (>18 years old)Both
Ulcerative Colitis
details
Associated Disorders and Diseases
Disease References
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
Associated OMIM IDsNone
DrugBank IDDB03143
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003307
KNApSAcK IDC00030830
Chemspider ID8574
KEGG Compound IDC14696
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1-Nonanol
METLIN IDNot Available
PubChem Compound8914
PDB IDF09
ChEBI ID35986
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.