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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:25:13 UTC
Update Date2023-02-21 17:25:42 UTC
HMDB IDHMDB0037179
Secondary Accession Numbers
  • HMDB37179
Metabolite Identification
Common Name3-Nonanon-1-yl acetate
Description3-Nonanon-1-yl acetate, also known as 3-oxononyl acetic acid, belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on 3-Nonanon-1-yl acetate.
Structure
Data?1677000342
Synonyms
ValueSource
3-Nonanon-1-yl acetic acidGenerator
3-Oxononyl acetic acidHMDB
Chemical FormulaC11H20O3
Average Molecular Weight200.2747
Monoisotopic Molecular Weight200.141244506
IUPAC Name3-oxononyl acetate
Traditional Name3-oxononyl acetate
CAS Registry Number7779-54-6
SMILES
CCCCCCC(=O)CCOC(C)=O
InChI Identifier
InChI=1S/C11H20O3/c1-3-4-5-6-7-11(13)8-9-14-10(2)12/h3-9H2,1-2H3
InChI KeySIDKXKCKKVBGMY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohol esters
Direct ParentFatty alcohol esters
Alternative Parents
Substituents
  • Fatty alcohol ester
  • Ketone
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.28 g/LALOGPS
logP2.44ALOGPS
logP2.45ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)18.56ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity54.78 m³·mol⁻¹ChemAxon
Polarizability23.7 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+149.45431661259
DarkChem[M-H]-147.52531661259
DeepCCS[M+H]+152.96730932474
DeepCCS[M-H]-149.01930932474
DeepCCS[M-2H]-186.81730932474
DeepCCS[M+Na]+162.23830932474
AllCCS[M+H]+150.232859911
AllCCS[M+H-H2O]+146.632859911
AllCCS[M+NH4]+153.632859911
AllCCS[M+Na]+154.632859911
AllCCS[M-H]-151.632859911
AllCCS[M+Na-2H]-153.032859911
AllCCS[M+HCOO]-154.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Nonanon-1-yl acetateCCCCCCC(=O)CCOC(C)=O2113.9Standard polar33892256
3-Nonanon-1-yl acetateCCCCCCC(=O)CCOC(C)=O1401.2Standard non polar33892256
3-Nonanon-1-yl acetateCCCCCCC(=O)CCOC(C)=O1465.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Nonanon-1-yl acetate,1TMS,isomer #1CCCCCCC(=CCOC(C)=O)O[Si](C)(C)C1601.6Semi standard non polar33892256
3-Nonanon-1-yl acetate,1TMS,isomer #1CCCCCCC(=CCOC(C)=O)O[Si](C)(C)C1617.1Standard non polar33892256
3-Nonanon-1-yl acetate,1TMS,isomer #2CCCCCC=C(CCOC(C)=O)O[Si](C)(C)C1603.5Semi standard non polar33892256
3-Nonanon-1-yl acetate,1TMS,isomer #2CCCCCC=C(CCOC(C)=O)O[Si](C)(C)C1607.4Standard non polar33892256
3-Nonanon-1-yl acetate,1TBDMS,isomer #1CCCCCCC(=CCOC(C)=O)O[Si](C)(C)C(C)(C)C1826.9Semi standard non polar33892256
3-Nonanon-1-yl acetate,1TBDMS,isomer #1CCCCCCC(=CCOC(C)=O)O[Si](C)(C)C(C)(C)C1810.3Standard non polar33892256
3-Nonanon-1-yl acetate,1TBDMS,isomer #2CCCCCC=C(CCOC(C)=O)O[Si](C)(C)C(C)(C)C1823.8Semi standard non polar33892256
3-Nonanon-1-yl acetate,1TBDMS,isomer #2CCCCCC=C(CCOC(C)=O)O[Si](C)(C)C(C)(C)C1802.8Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Nonanon-1-yl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-014l-9600000000-0dad4f9d995c67d374eb2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Nonanon-1-yl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Nonanon-1-yl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonanon-1-yl acetate 10V, Positive-QTOFsplash10-0udi-3890000000-cb1efc1b083085c1f7f92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonanon-1-yl acetate 20V, Positive-QTOFsplash10-006x-9710000000-2c3b31da7eef407bec1f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonanon-1-yl acetate 40V, Positive-QTOFsplash10-052f-9000000000-d5e79225c55a5d1a8dc72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonanon-1-yl acetate 10V, Negative-QTOFsplash10-0002-4900000000-40cbb91156b5efd64e162016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonanon-1-yl acetate 20V, Negative-QTOFsplash10-0a4i-9400000000-7b4dc65b0accd9d7c3242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonanon-1-yl acetate 40V, Negative-QTOFsplash10-0a4l-9100000000-29b2a018fbd3105a14052016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonanon-1-yl acetate 10V, Positive-QTOFsplash10-03kj-9610000000-b7237eb9360764e096392021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonanon-1-yl acetate 20V, Positive-QTOFsplash10-059f-9100000000-947bca566871b5dab7902021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonanon-1-yl acetate 40V, Positive-QTOFsplash10-0006-9000000000-7457c86dee5fbe48bf062021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonanon-1-yl acetate 10V, Negative-QTOFsplash10-0a4i-9300000000-7a28c7364fc407d636442021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonanon-1-yl acetate 20V, Negative-QTOFsplash10-0a4i-9100000000-301c30582736afbb90ee2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonanon-1-yl acetate 40V, Negative-QTOFsplash10-0a4i-9000000000-f2cd10e9eeefd8166d2f2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016177
KNApSAcK IDNot Available
Chemspider ID23346472
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12678469
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.