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Showing Compound Allyl nonanoate (FDB000969)

Record Information
Version1.0
Creation date2010-04-08 22:04:47 UTC
Update date2015-07-20 21:36:32 UTC
Primary IDFDB000969
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAllyl nonanoate
DescriptionAllyl nonanoate 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 Allyl nonanoate.
CAS Number7493-72-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Allyl nonanoic acidGenerator
2-Propenyl nonanoateHMDB
2-Propenyl pelargonateHMDB
Allyl N-nonanoateHMDB
Allyl nonan-1-OateHMDB
Allyl nonylateHMDB
Allyl pelargonateHMDB
Nonanoic acid, 2-propen-1-yl esterHMDB
Nonanoic acid, 2-propenyl esterHMDB
Nonanoic acid, allyl esterHMDB
Nonanoic acid, allyl ester (8ci)HMDB
Allyl n-nonanoatebiospider
Allyl nonan-1-oatebiospider
Allyl nonanoatebiospider
FEMA 2036db_source
Nonanoic acid, allyl ester (8CI)biospider
Predicted Properties
PropertyValueSource
Water Solubility0.0068 g/LALOGPS
logP4.5ALOGPS
logP4.02ChemAxon
logS-4.5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity58.81 m³·mol⁻¹ChemAxon
Polarizability24.89 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H22O2
IUPAC nameprop-2-en-1-yl nonanoate
InChI IdentifierInChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-12(13)14-11-4-2/h4H,2-3,5-11H2,1H3
InChI KeyMFLWLDDOGSNSKO-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCC(=O)OCC=C
Average Molecular Weight198.3019
Monoisotopic Molecular Weight198.161979948
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 DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Biological role:

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 72.68%; H 11.18%; O 16.14%DFC
Melting PointNot Available
Boiling PointBp 230°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd304 0.87DFC
Refractive Indexn30D 1.4302DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSAllyl nonanoate, non-derivatized, GC-MS Spectrumsplash10-052f-9200000000-7f15547ccc42a9cd0d8aSpectrum
GC-MSAllyl nonanoate, non-derivatized, GC-MS Spectrumsplash10-052f-9200000000-7f15547ccc42a9cd0d8aSpectrum
Predicted GC-MSAllyl nonanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-052f-9300000000-d7c37efb61d0a2732231Spectrum
Predicted GC-MSAllyl nonanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-1900000000-13a00c0bc677f9fdf9ba2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0007-8900000000-ab6a56864e73090415332016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-1aacd3bec2b248f0cac82016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000b-1900000000-ccdd9777de2216888f4e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-2900000000-2ccbd862658778fe29782016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052u-9500000000-8080946306c2d252d38b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4j-9400000000-ff7fbc290dc84cd7d44a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9100000000-a0c731298f28b519e4ab2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-59b719f1235e284430ac2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000j-0900000000-25929c8c202fae1ee1c82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052k-1900000000-f8a158c01dd57362f7f12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-5900000000-de73d7d7d1ac7016f3392021-09-22View Spectrum
NMRNot Available
ChemSpider ID55339
ChEMBL IDCHEMBL1506537
KEGG Compound IDNot Available
Pubchem Compound ID61410
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29763
CRC / DFC (Dictionary of Food Compounds) IDCVW57-M:BOF04-F
EAFUS ID116
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1002841
SuperScent ID61410
Wikipedia IDNot Available
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
sweet
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  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.
creamy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vinous
  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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference