Record Information
Version1.0
Creation date2010-04-08 22:09:56 UTC
Update date2019-11-26 03:05:56 UTC
Primary IDFDB012007
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Nonyl acetate
Description2-nonyl acetate is a member of the class of compounds known as fatty alcohol esters. Fatty alcohol esters are ester derivatives of a fatty alcohol. 2-nonyl acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-nonyl acetate can be found in cloves, which makes 2-nonyl acetate a potential biomarker for the consumption of this food product.
CAS Number14936-66-4
Structure
Thumb
Synonyms
SynonymSource
Nonan-2-yl acetic acidGenerator
2-Nonyl acetic acidGenerator
(±)-2-Nonyl acetatemanual
1-Methyloctyl acetatebiospider
2-Nonyl acetatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.019 g/LALOGPS
logP4.46ALOGPS
logP3.44ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity54.11 m³·mol⁻¹ChemAxon
Polarizability23.34 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H22O2
IUPAC namenonan-2-yl acetate
InChI IdentifierInChI=1S/C11H22O2/c1-4-5-6-7-8-9-10(2)13-11(3)12/h10H,4-9H2,1-3H3
InChI KeyGSUGVJOUDSLEBL-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCC(C)OC(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 DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 70.92%; H 11.90%; O 17.18%DFC
Melting PointNot Available
Boiling PointBp30 108-109°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
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002r-1900000000-9e318ae0d214a9112432Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-4900000000-041e2a723bbb16a73a8eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-054o-9200000000-e497f80c364ca0ec1ea9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000l-1900000000-4244a996670943b22326Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052f-5900000000-500faccebbf485a38ed9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6u-9400000000-3554aa7c29caad243f1aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0aei-9200000000-e52740b3b1d7734c015bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-98b77cd700873486d4b7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-13d4d429a4bc6d4ed13dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-9400000000-86ec7a2e1fc35b5ad245Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-9248d1a28f8642428a32Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9200000000-dc5c18d1ed68a18c2718Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID85788
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDHDJ22-S:HCM12-X
EAFUS IDNot Available
Dr. Duke ID2-NONYL-ACETATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
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
FlavoursNot Available
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).