Back to Compounds

Showing Compound (2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate (FDB003032)

Record Information
Version1.0
Creation date2010-04-08 22:05:37 UTC
Update date2019-11-26 02:58:22 UTC
Primary IDFDB003032
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate
Description(2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-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 (2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate.
CAS Number144790-29-4
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
(2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetic acidGenerator
Benzyl 3-(((benzyloxy)carbonyl)amino)acrylateHMDB
(2Z,9E)-8-Hydroxyheptadeca-2,9-dien-4,6-diyn-1-yl acetic acidGenerator
(2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetatemanual
Predicted Properties
PropertyValueSource
Water Solubility0.005 g/LALOGPS
logP5.4ALOGPS
logP4.55ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)13.49ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity93.26 m³·mol⁻¹ChemAxon
Polarizability36.71 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC19H26O3
IUPAC name(2Z,9E)-8-hydroxyheptadeca-2,9-dien-4,6-diyn-1-yl acetate
InChI IdentifierInChI=1S/C19H26O3/c1-3-4-5-6-7-9-12-15-19(21)16-13-10-8-11-14-17-22-18(2)20/h11-12,14-15,19,21H,3-7,9,17H2,1-2H3/b14-11-,15-12+
InChI KeyQTWRNBXHKSYQGK-KMUHKHSISA-N
Isomeric SMILESCCCCCCC\C=C\C(O)C#CC#C\C=C/COC(C)=O
Average Molecular Weight302.4079
Monoisotopic Molecular Weight302.188194698
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
  • Fatty alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • 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 75.46%; H 8.67%; O 15.87%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-MS(2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9260000000-9f781fa3514b69cf230aSpectrum
Predicted GC-MS(2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-000f-9023000000-a1dc6120daa36cfa6dddSpectrum
Predicted GC-MS(2Z,8S,9Z)-2,9-Heptadecadiene-8-hydroxy-4,6-diyne-1-yl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udl-2297000000-cc3eb6c4f7d4088390722016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01ox-5890000000-6db595a780ad806ef9812016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9420000000-e16f1afe0cf3541a757b2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0zfu-7339000000-aef4dcfac28f65c954a02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9211000000-eccd83c928226d366a022016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9110000000-3af89d4b72ebb2284cc02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0pb9-8059000000-c5509df7ab4d0ee2fa102021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9021000000-89d6a4a995d7de07eddc2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-0c091c8a35c503fd67ee2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fe3-0191000000-24401497587fb193de262021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0690000000-d21ba7142ea11ff4bf2b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00p0-9500000000-7f8909346b4ab6c48efd2021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31038
CRC / DFC (Dictionary of Food Compounds) IDCQB24-Q:CQB26-S
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