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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:41:59 UTC
Update Date2023-02-21 17:20:14 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 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?1677000014
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
1-NonanolChEBI
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
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
Physiological effect
Disposition
Process
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-5 °CNot Available
Boiling Point213.00 to 215.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.14 mg/mL at 25 °CNot Available
LogP3.77Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+134.41631661259
DarkChem[M-H]-132.48131661259
DeepCCS[M+H]+140.68130932474
DeepCCS[M-H]-138.00930932474
DeepCCS[M-2H]-174.25730932474
DeepCCS[M+Na]+149.4530932474
AllCCS[M+H]+136.432859911
AllCCS[M+H-H2O]+132.432859911
AllCCS[M+NH4]+140.232859911
AllCCS[M+Na]+141.332859911
AllCCS[M-H]-139.032859911
AllCCS[M+Na-2H]-141.332859911
AllCCS[M+HCOO]-143.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-NonanolCCCCCCCCCO1634.0Standard polar33892256
1-NonanolCCCCCCCCCO1169.2Standard non polar33892256
1-NonanolCCCCCCCCCO1176.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Nonanol,1TMS,isomer #1CCCCCCCCCO[Si](C)(C)C1280.7Semi standard non polar33892256
1-Nonanol,1TBDMS,isomer #1CCCCCCCCCO[Si](C)(C)C(C)(C)C1484.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1-Nonanol GC-MS (1 TMS)splash10-0udi-9660000000-b95cd6ab0b8ab89795ed2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Nonanol EI-B (Non-derivatized)splash10-0a4l-9000000000-2648d772854ff51988702017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Nonanol EI-B (Non-derivatized)splash10-0a4l-9000000000-3db8ad4ebd74a7222b402017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Nonanol EI-B (Non-derivatized)splash10-052f-9000000000-7317cd2db1aad9ad8ee02017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Nonanol GC-MS (Non-derivatized)splash10-0udi-9660000000-b95cd6ab0b8ab89795ed2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Nonanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-05ic-9100000000-622096e54f96877e6b582016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Nonanol GC-MS (1 TMS) - 70eV, Positivesplash10-0fk9-9300000000-229c451d434aed91ee222017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Nonanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Nonanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a4l-9000000000-9e22e30ffe7d627f80772015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonanol 10V, Positive-QTOFsplash10-004j-0900000000-153de458cd954cb2132a2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonanol 20V, Positive-QTOFsplash10-004i-5900000000-12bfcfa88c0327e0b0982016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonanol 40V, Positive-QTOFsplash10-052f-9000000000-ae5f1f9caa44e8850be52016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonanol 10V, Negative-QTOFsplash10-0006-0900000000-c8adf7bea9ed89cf39fe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonanol 20V, Negative-QTOFsplash10-0006-1900000000-dac8124c3dabe2a3e5ad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonanol 40V, Negative-QTOFsplash10-002g-9400000000-9650a4167f5689c41eeb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonanol 10V, Negative-QTOFsplash10-0006-0900000000-e529e08a9fa63a62cf272021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonanol 20V, Negative-QTOFsplash10-0006-0900000000-d0a386c95616ef4a24a02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonanol 40V, Negative-QTOFsplash10-052f-9100000000-edc6e2c602f80b3d94752021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonanol 10V, Positive-QTOFsplash10-0ab9-9100000000-57250276a419e6fd1a662021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonanol 20V, Positive-QTOFsplash10-0a4l-9000000000-0c595cbe71e6a8b330cf2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Nonanol 40V, Positive-QTOFsplash10-052f-9000000000-723621f24974dcaa1a2d2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection
details
FecesDetected but not QuantifiedNot QuantifiedAdult (>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
FooDB 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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1000212
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.