Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:48:04 UTC
Update Date2023-02-21 17:28:05 UTC
HMDB IDHMDB0040266
Secondary Accession Numbers
  • HMDB40266
Metabolite Identification
Common NameNonyl acetate
DescriptionNonyl acetate, also known as nonyl 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 significant number of articles have been published on Nonyl acetate.
Structure
Data?1677000485
Synonyms
ValueSource
Acetic acid nonyl esterChEBI
Acetate nonyl esterGenerator
Nonyl acetic acidGenerator
1-AcetoxynonaneHMDB
1-Nonyl acetateHMDB
Acetate C-9HMDB
Acetic acid N-nonyl esterHMDB
Acetic acid, nonyl esterHMDB
FEMA 2788HMDB
N-Nonanyl acetateHMDB
N-Nonyl acetateHMDB
N-Nonyl ethanoateHMDB
Nonanol acetateHMDB
Nonyl alcohol, acetateHMDB
Nonyl alcohol, acetate (6ci)HMDB
Nonyl ethanoateHMDB
Pelargonyl acetateHMDB
Chemical FormulaC11H22O2
Average Molecular Weight186.2912
Monoisotopic Molecular Weight186.161979948
IUPAC Namenonyl acetate
Traditional Nameacetic acid, nonyl ester
CAS Registry Number143-13-5
SMILES
CCCCCCCCCOC(C)=O
InChI Identifier
InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h3-10H2,1-2H3
InChI KeyGJQIMXVRFNLMTB-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
  • 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 Descriptors
Ontology
Physiological effect
Disposition
Process
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-26 °CNot Available
Boiling Point212.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility10.87 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.352 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.014 g/LALOGPS
logP4.62ALOGPS
logP3.47ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity54.29 m³·mol⁻¹ChemAxon
Polarizability23.87 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+144.92331661259
DarkChem[M-H]-143.60331661259
DeepCCS[M+H]+151.29830932474
DeepCCS[M-H]-147.88530932474
DeepCCS[M-2H]-185.32730932474
DeepCCS[M+Na]+160.53630932474
AllCCS[M+H]+148.232859911
AllCCS[M+H-H2O]+144.532859911
AllCCS[M+NH4]+151.632859911
AllCCS[M+Na]+152.632859911
AllCCS[M-H]-150.132859911
AllCCS[M+Na-2H]-151.632859911
AllCCS[M+HCOO]-153.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Nonyl acetateCCCCCCCCCOC(C)=O1573.2Standard polar33892256
Nonyl acetateCCCCCCCCCOC(C)=O1317.9Standard non polar33892256
Nonyl acetateCCCCCCCCCOC(C)=O1335.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Nonyl acetate EI-B (Non-derivatized)splash10-052f-9000000000-72fc7415ca0cec6ee06e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Nonyl acetate EI-B (Non-derivatized)splash10-052f-9000000000-72fc7415ca0cec6ee06e2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nonyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-3df074be12a7f5d3cf072017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nonyl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Nonyl 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 - Nonyl acetate 10V, Positive-QTOFsplash10-000i-1900000000-2aa51a3e5e84eaedc8be2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonyl acetate 20V, Positive-QTOFsplash10-004i-4900000000-bb4cf719551d8aafcee02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonyl acetate 40V, Positive-QTOFsplash10-052f-9100000000-c8e726f641246fc7966e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonyl acetate 10V, Negative-QTOFsplash10-000l-3900000000-f8514df6ef89388d89c72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonyl acetate 20V, Negative-QTOFsplash10-0a4i-9400000000-888af42dac5bc84110f22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonyl acetate 40V, Negative-QTOFsplash10-0a4l-9100000000-4b38eda689c9f2cedb592016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonyl acetate 10V, Positive-QTOFsplash10-0avr-9100000000-ad5104138884c5b004042021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonyl acetate 20V, Positive-QTOFsplash10-0a4l-9000000000-ab197980e13ad997a4af2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonyl acetate 40V, Positive-QTOFsplash10-052f-9000000000-9e48a6862a42292d054b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonyl acetate 10V, Negative-QTOFsplash10-0a4r-9600000000-9d57d63e9550bc6a04052021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonyl acetate 20V, Negative-QTOFsplash10-0a4i-9200000000-1381a913e48df4c5d3972021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Nonyl acetate 40V, Negative-QTOFsplash10-0a4l-9000000000-9eaef11947ec94ff653f2021-09-25Wishart 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
  • 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 IDFDB019984
KNApSAcK IDC00053574
Chemspider ID8578
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8918
PDB IDNot Available
ChEBI ID87511
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1015611
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.