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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:40:27 UTC
Update Date2021-10-13 06:12:53 UTC
HMDB IDHMDB0031017
Secondary Accession Numbers
  • HMDB31017
Metabolite Identification
Common Name10-Undecenyl acetate
Description10-Undecenyl acetate 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 10-Undecenyl acetate.
Structure
Data?1563862071
Synonyms
ValueSource
10-Undecenyl acetic acidGenerator
1-Undecen-11-yl acetateHMDB
10-Hendecen-1-yl acetateHMDB
10-Hendecenyl acetateHMDB
10-Undecen-1-ol acetateHMDB
10-Undecen-1-ol, 1-acetateHMDB
10-Undecen-1-ol, acetateHMDB
10-Undecen-1-yl acetateHMDB
Acetate C-11HMDB
FEMA 3096HMDB
N-Undecylenic acetateHMDB
Undec-10-enyl acetateHMDB
Undecenyl acetateHMDB
Undecylenyl acetateHMDB
Undec-10-en-1-yl acetic acidGenerator
Chemical FormulaC13H24O2
Average Molecular Weight212.3285
Monoisotopic Molecular Weight212.177630012
IUPAC Nameundec-10-en-1-yl acetate
Traditional Nameundec-10-en-1-yl acetate
CAS Registry Number112-19-6
SMILES
CC(=O)OCCCCCCCCCC=C
InChI Identifier
InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12-15-13(2)14/h3H,1,4-12H2,2H3
InChI KeyVCVAXEYHJAFRGM-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 DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point269.00 to 271.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1.52 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.962 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0011 g/LALOGPS
logP10(5) g/LALOGPS
logP10(4.05) g/LChemAxon
logS10(-5.3) g/LALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity63.54 m³·mol⁻¹ChemAxon
Polarizability27.04 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]+153.30431661259
DarkChem[M-H]-151.39431661259
DeepCCS[M+H]+155.85830932474
DeepCCS[M-H]-153.17630932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
10-Undecenyl acetateCC(=O)OCCCCCCCCCC=C1833.4Standard polar33892256
10-Undecenyl acetateCC(=O)OCCCCCCCCCC=C1467.7Standard non polar33892256
10-Undecenyl acetateCC(=O)OCCCCCCCCCC=C1517.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 10-Undecenyl acetate EI-B (Non-derivatized)splash10-00kf-9000000000-9fada76dac1e8313efbd2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 10-Undecenyl acetate EI-B (Non-derivatized)splash10-00kf-9000000000-9fada76dac1e8313efbd2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 10-Undecenyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9400000000-74bd96f5c827f81826c92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 10-Undecenyl 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 - 10-Undecenyl acetate 10V, Positive-QTOFsplash10-03di-1690000000-1660163a6a83c33659862016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Undecenyl acetate 20V, Positive-QTOFsplash10-0udi-4910000000-efaf82e24c2dcdde4c352016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Undecenyl acetate 40V, Positive-QTOFsplash10-0006-9300000000-1ca3ef381a28c9353f482016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Undecenyl acetate 10V, Negative-QTOFsplash10-03di-5290000000-4d9b2b63d8e4dbc591c12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Undecenyl acetate 20V, Negative-QTOFsplash10-0a4i-9220000000-416dbf81ba94dac6b3342016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Undecenyl acetate 40V, Negative-QTOFsplash10-0a4l-9100000000-22d0c794e647eb2aaa6c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Undecenyl acetate 10V, Negative-QTOFsplash10-08fr-7290000000-4d3f6cf892cd3b67f7452021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Undecenyl acetate 20V, Negative-QTOFsplash10-0a4i-9000000000-8db7575124847420c6432021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Undecenyl acetate 40V, Negative-QTOFsplash10-0a4i-9000000000-10ce90895f77c934cb4c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Undecenyl acetate 10V, Positive-QTOFsplash10-07cr-9510000000-2cdbac42538df7008d562021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Undecenyl acetate 20V, Positive-QTOFsplash10-0apl-9100000000-43b85936d142cbfec5a42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10-Undecenyl acetate 40V, Positive-QTOFsplash10-0aou-9000000000-a934af6919872e57ae112021-09-24Wishart 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 IDFDB003009
KNApSAcK IDNot Available
Chemspider ID54994
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61035
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1006581
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.