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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:32 UTC
Update Date2023-02-21 17:21:45 UTC
HMDB IDHMDB0032214
Secondary Accession Numbers
  • HMDB32214
Metabolite Identification
Common Namecis-4-Decenyl acetate
Descriptioncis-4-Decenyl 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 cis-4-Decenyl acetate.
Structure
Data?1677000105
Synonyms
ValueSource
cis-4-Decenyl acetic acidGenerator
(Z)-4-Decen-1-yl, acetateHMDB
2-(1,3-Dithiolan-2-ylidene)-3,3,3-trifluoropropanenitrileHMDB
2-[1,3]Dithiolan-2-ylidene-3,3,3-trifluoro-propionitrileHMDB
4-Decenyl acetate (Z)HMDB
4Z-Decenyl acetic acidGenerator
Chemical FormulaC12H22O2
Average Molecular Weight198.3019
Monoisotopic Molecular Weight198.161979948
IUPAC Name(4Z)-dec-4-en-1-yl acetate
Traditional Name4-decenyl acetate (Z)
CAS Registry Number67452-27-1
SMILES
CCCCC\C=C/CCCOC(C)=O
InChI Identifier
InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h7-8H,3-6,9-11H2,1-2H3/b8-7-
InChI KeyOVBJYGLPPVUWAV-FPLPWBNLSA-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
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 Solubility0.0073 g/LALOGPS
logP4.85ALOGPS
logP3.55ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity60.01 m³·mol⁻¹ChemAxon
Polarizability24.61 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]+153.1731661259
DarkChem[M-H]-149.08231661259
DeepCCS[M+H]+154.88130932474
DeepCCS[M-H]-150.86130932474
DeepCCS[M-2H]-188.4330932474
DeepCCS[M+Na]+164.04530932474
AllCCS[M+H]+151.632859911
AllCCS[M+H-H2O]+147.932859911
AllCCS[M+NH4]+155.032859911
AllCCS[M+Na]+155.932859911
AllCCS[M-H]-153.832859911
AllCCS[M+Na-2H]-155.332859911
AllCCS[M+HCOO]-157.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
cis-4-Decenyl acetateCCCCC\C=C/CCCOC(C)=O1718.9Standard polar33892256
cis-4-Decenyl acetateCCCCC\C=C/CCCOC(C)=O1369.2Standard non polar33892256
cis-4-Decenyl acetateCCCCC\C=C/CCCOC(C)=O1431.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - cis-4-Decenyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9400000000-95929bcc05c4462fba712017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-4-Decenyl 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 - cis-4-Decenyl acetate 10V, Positive-QTOFsplash10-0002-0900000000-a9e715c9ad00b7f850252017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Decenyl acetate 20V, Positive-QTOFsplash10-000i-6900000000-d774e1f0895a0f5baf372017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Decenyl acetate 40V, Positive-QTOFsplash10-0006-9100000000-e2f0dbc32dfa436026162017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Decenyl acetate 10V, Negative-QTOFsplash10-0002-3900000000-36209ec56c420a70e90f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Decenyl acetate 20V, Negative-QTOFsplash10-0a4i-9400000000-ac8d92ebdcbba4588b4d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Decenyl acetate 40V, Negative-QTOFsplash10-0a4l-9100000000-2d18cccb0c9b2321fd882017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Decenyl acetate 10V, Negative-QTOFsplash10-0a4i-9200000000-4fc511bd17be6e84c1f82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Decenyl acetate 20V, Negative-QTOFsplash10-0a4i-9000000000-c01bbbf5bed889264ddb2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Decenyl acetate 40V, Negative-QTOFsplash10-0a4i-9000000000-995316cfd01233c462442021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Decenyl acetate 10V, Positive-QTOFsplash10-00lv-9200000000-383f2dfc6fb152c2eca52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Decenyl acetate 20V, Positive-QTOFsplash10-014i-9000000000-633136db811d1827f34a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-4-Decenyl acetate 40V, Positive-QTOFsplash10-05mo-9000000000-05a3b480e2c2ec3bda842021-09-24Wishart 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 IDFDB009271
KNApSAcK IDNot Available
Chemspider ID4509660
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352830
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. (). EAFUS: Everything Added to Food in the United States.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.