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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:49 UTC
Update Date2022-03-07 02:53:17 UTC
HMDB IDHMDB0032264
Secondary Accession Numbers
  • HMDB32264
Metabolite Identification
Common NameEthyl 2-ethylhexanoate
DescriptionEthyl 2-ethylhexanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Ethyl 2-ethylhexanoate.
Structure
Data?1563862240
Synonyms
ValueSource
Ethyl 2-ethylhexanoic acidGenerator
Ethyl 2-ethylcaproateHMDB
Ethylalpha-ethylhexanoateHMDB
Hexanoic acid, 2-ethyl-, ethyl esterHMDB
Chemical FormulaC10H20O2
Average Molecular Weight172.2646
Monoisotopic Molecular Weight172.146329884
IUPAC Nameethyl 2-ethylhexanoate
Traditional Nameethyl 2-ethylhexanoate
CAS Registry Number2983-37-1
SMILES
CCCCC(CC)C(=O)OCC
InChI Identifier
InChI=1S/C10H20O2/c1-4-7-8-9(5-2)10(11)12-6-3/h9H,4-8H2,1-3H3
InChI KeyYXAGIRHBJJLWHW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid 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

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point81.00 °C. @ 24.00 mm HgThe Good Scents Company Information System
Water Solubility38.59 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.686 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.18 g/LALOGPS
logP4.06ALOGPS
logP3.3ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity49.77 m³·mol⁻¹ChemAxon
Polarizability20.99 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]+140.8231661259
DarkChem[M-H]-139.43331661259
DeepCCS[M+H]+143.66430932474
DeepCCS[M-H]-140.7230932474
DeepCCS[M-2H]-177.9230932474
DeepCCS[M+Na]+153.11430932474
AllCCS[M+H]+144.532859911
AllCCS[M+H-H2O]+140.632859911
AllCCS[M+NH4]+148.032859911
AllCCS[M+Na]+149.132859911
AllCCS[M-H]-145.432859911
AllCCS[M+Na-2H]-147.332859911
AllCCS[M+HCOO]-149.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl 2-ethylhexanoateCCCCC(CC)C(=O)OCC1329.4Standard polar33892256
Ethyl 2-ethylhexanoateCCCCC(CC)C(=O)OCC1115.9Standard non polar33892256
Ethyl 2-ethylhexanoateCCCCC(CC)C(=O)OCC1136.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Ethyl 2-ethylhexanoate EI-B (Non-derivatized)splash10-0pxu-9400000000-8407f9bbddac2d7ace482017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl 2-ethylhexanoate EI-B (Non-derivatized)splash10-0pxu-9400000000-8407f9bbddac2d7ace482018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 2-ethylhexanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-004m-9300000000-587542b229a2203522f32017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 2-ethylhexanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl 2-ethylhexanoate 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 - Ethyl 2-ethylhexanoate 10V, Positive-QTOFsplash10-00di-1900000000-6e401023ddf5083a41a42016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-ethylhexanoate 20V, Positive-QTOFsplash10-0adj-9800000000-36fc5369ece11ecfc68e2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-ethylhexanoate 40V, Positive-QTOFsplash10-052f-9100000000-b4664877ac2ac20971cd2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-ethylhexanoate 10V, Negative-QTOFsplash10-00di-1900000000-b757c053eba610e0bf8e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-ethylhexanoate 20V, Negative-QTOFsplash10-00dj-4900000000-06990392bc3d805bc57d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-ethylhexanoate 40V, Negative-QTOFsplash10-0002-9200000000-937a5fdd3a2a23b3dab82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-ethylhexanoate 10V, Positive-QTOFsplash10-0a4i-9200000000-88972cff30a336441bac2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-ethylhexanoate 20V, Positive-QTOFsplash10-0a4i-9000000000-714bb5be7c414d176fc12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-ethylhexanoate 40V, Positive-QTOFsplash10-0a4i-9000000000-e2f49e0fa6bc4ee426052021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-ethylhexanoate 10V, Negative-QTOFsplash10-00di-0900000000-eeaaeaad452c5494eaf52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-ethylhexanoate 20V, Negative-QTOFsplash10-0002-9400000000-73470a37c5f1609b44fd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl 2-ethylhexanoate 40V, Negative-QTOFsplash10-0005-9000000000-3e9e7c036479439d2a732021-09-23Wishart 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 IDFDB009387
KNApSAcK IDNot Available
Chemspider ID92970
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102916
PDB IDNot Available
ChEBI ID606526
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1023191
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.