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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:18:05 UTC
Update Date2021-10-13 06:41:30 UTC
HMDB IDHMDB0034458
Secondary Accession Numbers
  • HMDB34458
Metabolite Identification
Common NameIsobutyl enanthate
DescriptionIsobutyl enanthate 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 Isobutyl enanthate.
Structure
Data?1563862566
Synonyms
ValueSource
Isobutyl enanthic acidGenerator
2-Methyl-1-propyl heptanoateHMDB
FEMA 2200HMDB
Heptanoic acid, 2-methylpropyl esterHMDB
Heptanoic acid, isobutyl esterHMDB
iso-Butyl N-heptanoateHMDB
Isobutyl heptanoateHMDB
Isobutyl heptoateHMDB
Isobutyl heptylateHMDB
Chemical FormulaC11H22O2
Average Molecular Weight186.2912
Monoisotopic Molecular Weight186.161979948
IUPAC Name2-methylpropyl heptanoate
Traditional Name2-methylpropyl heptanoate
CAS Registry Number7779-80-8
SMILES
CCCCCCC(=O)OCC(C)C
InChI Identifier
InChI=1S/C11H22O2/c1-4-5-6-7-8-11(12)13-9-10(2)3/h10H,4-9H2,1-3H3
InChI KeyHXJOYVPESRRCDB-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

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point95.00 to 97.00 °C. @ 12.00 mm HgThe Good Scents Company Information System
Water Solubility12.56 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.196 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.052 g/LALOGPS
logP10(4.13) g/LALOGPS
logP10(3.65) g/LChemAxon
logS10(-3.6) g/LALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity54.19 m³·mol⁻¹ChemAxon
Polarizability23.47 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]+145.35231661259
DarkChem[M-H]-145.30731661259
DeepCCS[M+H]+151.08930932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Isobutyl enanthateCCCCCCC(=O)OCC(C)C1459.7Standard polar33892256
Isobutyl enanthateCCCCCCC(=O)OCC(C)C1220.6Standard non polar33892256
Isobutyl enanthateCCCCCCC(=O)OCC(C)C1266.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Isobutyl enanthate EI-B (Non-derivatized)splash10-0btc-9200000000-237ef3f0ae571360d2db2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isobutyl enanthate EI-B (Non-derivatized)splash10-0btc-9200000000-237ef3f0ae571360d2db2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isobutyl enanthate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9200000000-5424a8bbaf1acd2458472017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isobutyl enanthate 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 - Isobutyl enanthate 10V, Positive-QTOFsplash10-052r-7900000000-9c4860bdb00d5a40c5272015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl enanthate 20V, Positive-QTOFsplash10-0a4i-9200000000-52f683965bae17bf323f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl enanthate 40V, Positive-QTOFsplash10-0a4l-9000000000-43861d8f9f7eea563da62015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl enanthate 10V, Negative-QTOFsplash10-01p9-1900000000-8cd03389158b938208e42015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl enanthate 20V, Negative-QTOFsplash10-03g0-4900000000-61f46c65c3064d9cfd652015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl enanthate 40V, Negative-QTOFsplash10-06xx-9200000000-772184dc9de7e89f0a622015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl enanthate 10V, Positive-QTOFsplash10-0a5i-9500000000-57f524bd5d9a423dffde2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl enanthate 20V, Positive-QTOFsplash10-0a4i-9000000000-87c30c0409b2279c1d1a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl enanthate 40V, Positive-QTOFsplash10-0a4l-9000000000-e2e7de37b3b08b26c7ec2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl enanthate 10V, Negative-QTOFsplash10-03dr-0900000000-602530f510775a1e81e42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl enanthate 20V, Negative-QTOFsplash10-03dl-6900000000-995b98068e7600feebbf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isobutyl enanthate 40V, Negative-QTOFsplash10-0pb9-6900000000-6891f8f47fa73188664d2021-09-22Wishart 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 IDFDB012867
KNApSAcK IDNot Available
Chemspider ID22924
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24516
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1013481
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.