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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:42:36 UTC
Update Date2021-10-13 08:25:03 UTC
HMDB IDHMDB0040166
Secondary Accession Numbers
  • HMDB40166
Metabolite Identification
Common NameDecyl acetate
DescriptionDecyl acetate, also known as decyl 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 Decyl acetate.
Structure
Data?1563863500
Synonyms
ValueSource
Decyl acetic acidGenerator
1-Decanol acetateHMDB
1-Decyl acetateHMDB
Acetate C 10HMDB
Acetate C-10HMDB
Acetic acid, decyl esterHMDB
Decanol acetateHMDB
Decanyl acetateHMDB
Decyl alcohol, acetateHMDB
Decyl alcohol, acetate (6ci)HMDB
Decyl ester OF acetic acidHMDB
Decyl ethanoateHMDB
FEMA 2367HMDB
N-Decyl acetateHMDB
N-Decyl ethanoateHMDB
Chemical FormulaC12H24O2
Average Molecular Weight200.3178
Monoisotopic Molecular Weight200.177630012
IUPAC Namedecyl acetate
Traditional Namedecyl acetate
CAS Registry Number112-17-4
SMILES
CCCCCCCCCCOC(C)=O
InChI Identifier
InChI=1S/C12H24O2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13/h3-11H2,1-2H3
InChI KeyNUPSHWCALHZGOV-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
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-15 °CNot Available
Boiling Point126.00 to 127.00 °C. @ 20.00 mm HgThe Good Scents Company Information System
Water Solubility3.52 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.861 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.004 g/LALOGPS
logP10(5.1) g/LALOGPS
logP10(3.91) g/LChemAxon
logS10(-4.7) g/LALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity58.89 m³·mol⁻¹ChemAxon
Polarizability25.87 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]+150.21131661259
DarkChem[M-H]-147.91931661259
DeepCCS[M+H]+155.42630932474
DeepCCS[M-H]-151.77830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Decyl acetateCCCCCCCCCCOC(C)=O1677.9Standard polar33892256
Decyl acetateCCCCCCCCCCOC(C)=O1416.5Standard non polar33892256
Decyl acetateCCCCCCCCCCOC(C)=O1434.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Decyl acetate EI-B (Non-derivatized)splash10-052f-9000000000-3f4fa52953f9fe2fb0d52017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Decyl acetate EI-B (Non-derivatized)splash10-052f-9000000000-3f4fa52953f9fe2fb0d52018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Decyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-e8ae93cf5a531fe4909e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Decyl 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 - Decyl acetate 10V, Positive-QTOFsplash10-0udi-2590000000-6a10ab15126302cd19ca2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decyl acetate 20V, Positive-QTOFsplash10-0006-5910000000-fc4fa176b040213c2f3f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decyl acetate 40V, Positive-QTOFsplash10-0006-9100000000-c4031ff5ce6b8f4911782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decyl acetate 10V, Negative-QTOFsplash10-0002-3900000000-a5ee14c3ab65822085462016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decyl acetate 20V, Negative-QTOFsplash10-0a4i-9400000000-e3d69365043c0cbc145f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decyl acetate 40V, Negative-QTOFsplash10-0a4l-9100000000-b81cccec858da81e97ba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decyl acetate 10V, Negative-QTOFsplash10-052b-5900000000-b91d17612fdfe682d7a82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decyl acetate 20V, Negative-QTOFsplash10-0a4i-8900000000-122fdea0d6085ef580db2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decyl acetate 40V, Negative-QTOFsplash10-0a4l-9000000000-ac8ee90fa0fbe39548272021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decyl acetate 10V, Positive-QTOFsplash10-0l06-9100000000-a6f64bd45e68b08b4e1c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decyl acetate 20V, Positive-QTOFsplash10-0avl-9000000000-691150858d65cdad0d942021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Decyl acetate 40V, Positive-QTOFsplash10-052f-9000000000-ace3174a590c287fb2b72021-09-22Wishart 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 IDFDB019875
KNApSAcK IDC00052907
Chemspider ID7875
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8167
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1015431
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.