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Showing Compound 8-Ocimenyl acetate (FDB019314)

Record Information
Version1.0
Creation date2010-04-08 22:14:16 UTC
Update date2017-04-03 04:52:41 UTC
Primary IDFDB019314
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name8-Ocimenyl acetate
Description8-Ocimenyl 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 significant number of articles have been published on 8-Ocimenyl acetate.
CAS Number56-40-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
8-Ocimenyl acetic acidGenerator
FEMA 3886HMDB
PiperitanateHMDB
(2E,5E)-2,6-Dimethylocta-2,5,7-trien-1-yl acetic acidGenerator
8-Ocimenyl acetatedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP3.78ALOGPS
logP2.64ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity60.38 m³·mol⁻¹ChemAxon
Polarizability22.51 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H18O2
IUPAC name(2E,5E)-2,6-dimethylocta-2,5,7-trien-1-yl acetate
InChI IdentifierInChI=1S/C12H18O2/c1-5-10(2)7-6-8-11(3)9-14-12(4)13/h5,7-8H,1,6,9H2,2-4H3/b10-7+,11-8+
InChI KeyRNKUOBQYBVPNSU-AMMQDNIMSA-N
Isomeric SMILESCC(=O)OC\C(C)=C\C\C=C(/C)C=C
Average Molecular Weight194.2701
Monoisotopic Molecular Weight194.13067982
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
  • Monoterpenoid
  • Acyclic monoterpenoid
  • 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

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.19%; H 9.34%; O 16.47%DFC
Melting PointNot Available
Boiling PointNot Available
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-MS8-Ocimenyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00ko-9700000000-2012cd990f233f9c04ccSpectrum
Predicted GC-MS8-Ocimenyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000b-2900000000-4d0468335a617e8702da2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f79-8900000000-2febe34dccdb2937d9322016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9100000000-a4e2a356644a67b6b88c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-3900000000-3939bd85db048c8b54be2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052f-9700000000-eeb3aa3c10880b9dd5b12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9300000000-643089bfeae0f27b19c32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05nu-9700000000-fa2c0bb0c68db2f868132021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00pl-9200000000-fcd2cada5a74271de1322021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ou-9100000000-a842bce3e40952542b242021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a59-5900000000-cb2464e92f3e1c0bffad2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9400000000-61ce387d071589e598fe2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9000000000-f08233212056f248313b2021-09-25View Spectrum
NMRNot Available
ChemSpider ID30777363
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID54275943
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39685
CRC / DFC (Dictionary of Food Compounds) IDLWO07-L:LWO97-M
EAFUS IDNot Available
Dr. Duke IDNot Available
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