Record Information
Version1.0
Creation date2010-04-08 22:13:00 UTC
Update date2015-07-20 23:37:20 UTC
Primary IDFDB017291
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(2E,6Z)-2,6-Nonadien-1-Yl acetate
Description(2E,6Z)-2,6-Nonadien-1-Yl acetate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on (2E,6Z)-2,6-Nonadien-1-Yl acetate.
CAS Number68555-65-7
Structure
Thumb
Synonyms
SynonymSource
(2E,6Z)-2,6-Nonadien-1-yl acetic acidGenerator
(2E,6Z)-Nona-2,6-dienyl acetateHMDB
1-Acetate(2E,6Z)-2,6-nonadien-1-olHMDB
2(e)-6(e)-Nonadienyl acetateHMDB
2-trans-6-cis-Nonadienyl acetateHMDB
Acetate(2E,6Z)-2,6-nonadien-1-olHMDB
Acetate(e,Z)-2,6-nonadien-1-olHMDB
FEMA 3952HMDB
Nonadienyl acetateHMDB
trans,cis-2,6-Nonadienyl acetateHMDB
trans-2,cis-6-Nonadienyl acetateHMDB
trans-2-cis-6-Nonadienyl acetateHMDB
(2Z,6Z)-Nona-2,6-dien-1-yl acetic acidGenerator
1-Acetate(2e,6Z)-2,6-nonadien-1-olHMDB
2,6-Nonadien-1-ol, 1-acetate, (2E,6Z)-biospider
2,6-Nonadien-1-ol, acetate, (2E,6Z)-biospider
2,6-Nonadien-1-ol, acetate, (E,Z)-biospider
Acetate(2e,6Z)-2,6-nonadien-1-olHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.041 g/LALOGPS
logP3.69ALOGPS
logP2.9ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity56.37 m³·mol⁻¹ChemAxon
Polarizability21.38 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC11H18O2
IUPAC name(2Z,6Z)-nona-2,6-dien-1-yl acetate
InChI IdentifierInChI=1S/C11H18O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h4-5,8-9H,3,6-7,10H2,1-2H3/b5-4-,9-8-
InChI KeyUHONGPVFPQQOSO-WPAMCMATSA-N
Isomeric SMILESCC\C=C/CC\C=C/COC(C)=O
Average Molecular Weight182.2594
Monoisotopic Molecular Weight182.13067982
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
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Biological role:

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 72.49%; H 9.95%; O 17.56%DFC
Melting PointNot Available
Boiling PointBp15 75°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-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(2E,6Z)-2,6-Nonadien-1-Yl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00kf-9300000000-e1e1ae1b2c1fd10f571dSpectrum
Predicted GC-MS(2E,6Z)-2,6-Nonadien-1-Yl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(2E,6Z)-2,6-Nonadien-1-Yl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0089-1900000000-0427fd0557bf32567657Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-6900000000-a7023184b8a91e93f819Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6x-9000000000-1ba049a187596852b661Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-4900000000-54cbd39615f2439235c4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9300000000-cd961b4eaf9b5cec58f3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9200000000-24a23cb9676853a03ca2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014l-9200000000-30051bd515afede550a3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-9000000000-c320c1c0c4307e50de14Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9000000000-5afb288fbc5d4b9c2918Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05fr-7900000000-6b2807686cdd4cdeeccdSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9000000000-a3165501f6fc521f56e9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-995316cfd01233c46244Spectrum
NMRNot Available
ChemSpider ID30777231
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5363120
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38079
CRC / DFC (Dictionary of Food Compounds) IDCVW12-V:KWY97-Z
EAFUS ID2682
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1047861
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
Flavours
FlavorCitations
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
leafy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fatty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nutty
  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