Record Information
Version1.0
Creation date2010-04-08 22:07:58 UTC
Update date2019-11-26 03:02:16 UTC
Primary IDFDB008200
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl heptanoate
DescriptionOenanthic ether, also known as ethyl enanthate or grape oil, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Thus, oenanthic ether is considered to be a fatty ester. Based on a literature review a small amount of articles have been published on Oenanthic ether.
CAS Number106-30-9
Structure
Thumb
Synonyms
SynonymSource
Enanthic acid ethyl esterChEBI
Ethyl enanthateChEBI
Grape oilChEBI
Heptanoic acid ethyl esterChEBI
Wine oilChEBI
Enanthate ethyl esterGenerator
Ethyl enanthic acidGenerator
Heptanoate ethyl esterGenerator
Cognac oilHMDB
Enanthylic etherHMDB
Ethyl heptanoateHMDB
Ethyl heptanoic acidHMDB
Ethyl heptoateHMDB
Ethyl heptoic acidHMDB
Ethyl heptylateHMDB
Ethyl N-heptanoateHMDB
Ethyl N-heptanoic acidHMDB
Ethyl oenanthateHMDB
Ethyl oenanthylateHMDB
Heptanoic acid, ethyl esterHMDB
Oenanthic etherChEBI
Aether oenanthicusbiospider
Ethyl enantatebiospider
Ethyl ester of heptanoic acidbiospider
Ethyl n-heptanoatebiospider
Ethyl n-heptanoic acidbiospider
FEMA 2437db_source
Oleum vitis viniferaebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.3 g/LALOGPS
logP3.39ALOGPS
logP2.76ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity45.19 m³·mol⁻¹ChemAxon
Polarizability19.56 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H18O2
IUPAC nameethyl heptanoate
InChI IdentifierInChI=1S/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3
InChI KeyTVQGDYNRXLTQAP-UHFFFAOYSA-N
Isomeric SMILESCCCCCCC(=O)OCC
Average Molecular Weight158.238
Monoisotopic Molecular Weight158.13067982
Classification
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 Descriptors
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 68.31%; H 11.46%; O 20.22%DFC
Melting PointFp -66.1°DFC
Boiling PointBp14 78°DFC
Experimental Water Solubility0.29 mg/mL at 25 oCSUZUKI,T (1991)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive Indexn15D 1.4144DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSEthyl heptanoate, non-derivatized, GC-MS Spectrumsplash10-01rf-9100000000-a353a37f3708e92c2326Spectrum
GC-MSEthyl heptanoate, non-derivatized, GC-MS Spectrumsplash10-01rf-9100000000-a353a37f3708e92c2326Spectrum
Predicted GC-MSEthyl heptanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0553-9100000000-c72923dafa1d44429851Spectrum
Predicted GC-MSEthyl heptanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-003r-9000000000-9edaac31bd434dc702a7Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0059-9000000000-36de8965c80f28b4afafSpectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-040r-9000000000-c237534a2830dcfb14d2Spectrum
MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positivesplash10-01rf-9100000000-26f45931ddf7c8d9be90Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-2900000000-8f4bb59da32813b7c338Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08mj-9500000000-70417efdee62172288edSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-14c4bdffefb7863d3375Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bt9-1900000000-80d3ab1a9e4d27b04976Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fr-5900000000-99f864a6cd5be1c2bb2dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01oy-9200000000-0cc7b2dca091fc5d8b6dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0bu9-9300000000-c393817198ce2e94c629Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0596-9000000000-9144c2f812b39480c03fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-ff3765e20f589914f031Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-08fr-0900000000-21c18f41de3d04acc532Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ox-9600000000-96a4f6f14aec365c5229Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9400000000-bcea0bb57c9b884b7e98Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
1D NMR13C NMR SpectrumSpectrum
2D NMR[1H,13C] 2D NMR SpectrumSpectrum
ChemSpider ID7509
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID7797
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB00798
CRC / DFC (Dictionary of Food Compounds) IDDBM10-W:DDM52-Y
EAFUS ID1209
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID106-30-9
GoodScent IDrw1009171
SuperScent ID7797
Wikipedia IDEthyl enanthate
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
fruit
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
melon
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
plum
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pineapple
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cognac
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rum
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
wine
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference