Record Information
Version1.0
Creation date2010-04-08 22:07:58 UTC
Update date2015-10-09 22:30:22 UTC
Primary IDFDB008200
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl heptanoate
DescriptionFound in fruits, e.g. apple, apricot, grapefruit, strawberry etc. Also present in pea, Parmesan cheese, butter, fish oil, hop oil, wine, Bantu beer, apple brandy. Flavouring agent; used in fruit aroma compositions Oenanthic ether is an odorous substance (ester) (PMID 15474656) present in human sweat (PMID 8887339)
CAS Number106-30-9
Structure
Thumb
Synonyms
SynonymSource
Aether oenanthicusbiospider
Cognac oilbiospider
Enanthic acid ethyl esterbiospider
Enanthylic etherbiospider
Ethyl enantatebiospider
Ethyl enanthatebiospider
Ethyl ester of heptanoic acidbiospider
Ethyl heptanoatedb_source
Ethyl heptanoic acidbiospider
Ethyl heptoatebiospider
Ethyl heptoic acidbiospider
Ethyl heptylatebiospider
Ethyl n-heptanoatebiospider
Ethyl n-heptanoic acidbiospider
Ethyl oenanthatebiospider
Ethyl oenanthylatebiospider
FEMA 2437db_source
Grape oilbiospider
Heptanoic acid ethyl esterbiospider
Heptanoic acid, ethyl esterbiospider
Oenanthic etherbiospider
Oleum vitis viniferaebiospider
Wine oilbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.31 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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 KeyInChIKey=TVQGDYNRXLTQAP-UHFFFAOYSA-N
Isomeric SMILESCCCCCCC(=O)OCC
Average Molecular Weight158
Monoisotopic Molecular Weight158
Classification
DescriptionThis compound 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
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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-01rf-9100000000-a353a37f3708e92c2326View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0553-9100000000-c72923dafa1d44429851View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-003r-9000000000-9edaac31bd434dc702a7View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0059-9000000000-36de8965c80f28b4afafView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-040r-9000000000-c237534a2830dcfb14d2View in MoNA
LC-MS/MSLC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positivesplash10-01rf-9100000000-26f45931ddf7c8d9be90View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-2900000000-8f4bb59da32813b7c338View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08mj-9500000000-70417efdee62172288edView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-14c4bdffefb7863d3375View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bt9-1900000000-80d3ab1a9e4d27b04976View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-08fr-5900000000-99f864a6cd5be1c2bb2dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01oy-9200000000-0cc7b2dca091fc5d8b6dView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableView in JSpectraViewer
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
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