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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:44:46 UTC
Update Date2022-03-07 02:56:30 UTC
HMDB IDHMDB0040208
Secondary Accession Numbers
  • HMDB40208
Metabolite Identification
Common Name2-Propenyl heptanoate
Description2-Propenyl heptanoate 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 2-Propenyl heptanoate.
Structure
Data?1563863506
Synonyms
ValueSource
2-Propenyl heptanoic acidGenerator
Allyl enanthateHMDB
Allyl heptanoateHMDB
Allyl heptoateHMDB
Allyl heptylateHMDB
Allyl N-heptanoateHMDB
Allylester kyseliny enanthoveHMDB
Heptanoic acid, 2-propen-1-yl esterHMDB
Heptanoic acid, 2-propenyl esterHMDB
Heptanoic acid, allyl esterHMDB
Chemical FormulaC10H18O2
Average Molecular Weight170.2487
Monoisotopic Molecular Weight170.13067982
IUPAC Nameprop-2-en-1-yl heptanoate
Traditional Nameprop-2-en-1-yl heptanoate
CAS Registry Number142-19-8
SMILES
CCCCCCC(=O)OCC=C
InChI Identifier
InChI=1S/C10H18O2/c1-3-5-6-7-8-10(11)12-9-4-2/h4H,2-3,5-9H2,1H3
InChI KeySJWKGDGUQTWDRV-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 Point210.00 to 212.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility63 mg/L @ 20 °C (exp)The Good Scents Company Information System
LogP3.637 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.076 g/LALOGPS
logP3.57ALOGPS
logP3.13ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity49.61 m³·mol⁻¹ChemAxon
Polarizability20.68 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]+140.80731661259
DarkChem[M-H]-140.32831661259
DeepCCS[M+H]+144.6330932474
DeepCCS[M-H]-141.68930932474
DeepCCS[M-2H]-178.98930932474
DeepCCS[M+Na]+154.13730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Propenyl heptanoateCCCCCCC(=O)OCC=C1471.7Standard polar33892256
2-Propenyl heptanoateCCCCCCC(=O)OCC=C1138.9Standard non polar33892256
2-Propenyl heptanoateCCCCCCC(=O)OCC=C1204.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Propenyl heptanoate EI-B (Non-derivatized)splash10-0006-9200000000-2e459b52b81578cb32672017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Propenyl heptanoate EI-B (Non-derivatized)splash10-0006-9200000000-2e459b52b81578cb32672018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Propenyl heptanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-9300000000-54780c25ecdfaa8193532017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Propenyl heptanoate 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 - 2-Propenyl heptanoate 10V, Positive-QTOFsplash10-00di-2900000000-15e4ed0e569727b6011d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl heptanoate 20V, Positive-QTOFsplash10-074i-9500000000-bc1d6bf7dd2779df64602016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl heptanoate 40V, Positive-QTOFsplash10-0006-9000000000-987f4c7b40b6f690b4a42016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl heptanoate 10V, Negative-QTOFsplash10-02t9-2900000000-5bdf315bb2b1d71df0282016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl heptanoate 20V, Negative-QTOFsplash10-01t9-4900000000-eeb93e487c2291c6065a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl heptanoate 40V, Negative-QTOFsplash10-06rl-9300000000-c22822d2442779000ecb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl heptanoate 10V, Positive-QTOFsplash10-0a4i-9500000000-ddff52cebd72a1e581e62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl heptanoate 20V, Positive-QTOFsplash10-052f-9000000000-562dafe0ecd81bedb0742021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl heptanoate 40V, Positive-QTOFsplash10-0006-9000000000-e5f22d4ebc84ff9182382021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl heptanoate 10V, Negative-QTOFsplash10-0400-0900000000-6fd9e53f83537311ad212021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl heptanoate 20V, Negative-QTOFsplash10-0a4l-5900000000-0e727e8bb3c52aacd8a12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl heptanoate 40V, Negative-QTOFsplash10-114i-6900000000-7e3b54d427110b8f38eb2021-09-22Wishart 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 IDFDB019920
KNApSAcK IDNot Available
Chemspider ID8540
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8878
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1021051
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.