Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:14:43 UTC
Update date2015-07-21 06:41:15 UTC
Primary IDFDB019984
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameNonyl acetate
DescriptionFound in citrus peel oils, kumquat peel oil, wine grapes, apple, melon, milk, beer, gruyere cheese and pepino fruits (Solanum muricaturm)
CAS Number143-13-5
Structure
Thumb
Synonyms
SynonymSource
Acetic acid nonyl esterChEBI
Acetate nonyl esterGenerator
Nonyl acetic acidGenerator
1-AcetoxynonaneHMDB
1-Nonyl acetateHMDB
Acetate C-9HMDB
Acetic acid N-nonyl esterHMDB
Acetic acid, nonyl esterHMDB
FEMA 2788HMDB
N-Nonanyl acetateHMDB
N-Nonyl acetateHMDB
N-Nonyl ethanoateHMDB
Nonanol acetateHMDB
Nonyl alcohol, acetateHMDB
Nonyl alcohol, acetate (6ci)HMDB
Nonyl ethanoateHMDB
Pelargonyl acetateHMDB
1-Nonanyl acetatemanual
Acetic acid n-nonyl esterbiospider
N-nonanyl acetatebiospider
N-nonyl acetatebiospider
N-nonyl ethanoatebiospider
Nonyl acetatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.014 g/LALOGPS
logP4.62ALOGPS
logP3.47ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity54.29 m³·mol⁻¹ChemAxon
Polarizability23.87 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H22O2
IUPAC namenonyl acetate
InChI IdentifierInChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h3-10H2,1-2H3
InChI KeyGJQIMXVRFNLMTB-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCOC(C)=O
Average Molecular Weight186.2912
Monoisotopic Molecular Weight186.161979948
Classification
Description belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohol esters
Direct ParentFatty alcohol esters
Alternative Parents
Substituents
  • Fatty alcohol 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 70.92%; H 11.90%; O 17.18%DFC
Melting Point-26 oC
Boiling PointBp10 101-102°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-72fc7415ca0cec6ee06eView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052f-9000000000-72fc7415ca0cec6ee06eView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-3df074be12a7f5d3cf07View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1900000000-2aa51a3e5e84eaedc8beView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-4900000000-bb4cf719551d8aafcee0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-c8e726f641246fc7966eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000l-3900000000-f8514df6ef89388d89c7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9400000000-888af42dac5bc84110f2View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9100000000-4b38eda689c9f2cedb59View in MoNA
ChemSpider ID8578
ChEMBL IDCHEMBL2228457
KEGG Compound IDNot Available
Pubchem Compound ID8918
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40266
CRC / DFC (Dictionary of Food Compounds) IDCVW62-K:MHL75-Z
EAFUS ID2715
Dr. Duke IDNONYL-ACETATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet ID143-13-5
GoodScent IDrw1015611
SuperScent ID8918
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. 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
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
gardenia
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
soapy
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
waxy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
clean
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tropical
  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.
bitter
  1. Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).