Record Information
Version1.0
Creation date2010-04-08 22:14:19 UTC
Update date2019-11-26 03:17:26 UTC
Primary IDFDB019377
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name10-Acetoxy-8-heptadecene-4,6-diyn-3-ol
Description10-Acetoxy-8-heptadecene-4,6-diyn-3-ol belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. 10-Acetoxy-8-heptadecene-4,6-diyn-3-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number143966-09-0
Structure
Thumb
Synonyms
SynonymSource
7-Chloro-4-(2-(trifluoromethyl)phenoxy)-quinolineHMDB
7-Chloro-4-(2-(trifluoromethyl)phenoxy)quinolineHMDB
15-Hydroxyheptadec-9-en-11,13-diyn-8-yl acetic acidGenerator
10-Acetoxy-8-heptadecene-4,6-diyn-3-oldb_source
7-chloro-4-(2-(Trifluoromethyl)phenoxy)-quinolineHMDB
7-chloro-4-(2-(trifluoromethyl)phenoxy)quinolinebiospider
Quinoline, 7-chloro-4-(2-(trifluoromethyl)phenoxy)-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.0057 g/LALOGPS
logP5.2ALOGPS
logP4.81ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)13.99ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity92.04 m³·mol⁻¹ChemAxon
Polarizability37.71 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC19H28O3
IUPAC name(9E)-15-hydroxyheptadec-9-en-11,13-diyn-8-yl acetate
InChI IdentifierInChI=1S/C19H28O3/c1-4-6-7-8-12-15-19(22-17(3)20)16-13-10-9-11-14-18(21)5-2/h13,16,18-19,21H,4-8,12,15H2,1-3H3/b16-13+
InChI KeyAUQPBBOKCAROLF-DTQAZKPQSA-N
Isomeric SMILESCCCCCCCC(OC(C)=O)\C=C\C#CC#CC(O)CC
Average Molecular Weight304.4238
Monoisotopic Molecular Weight304.203844762
Classification
Description belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentLong-chain fatty alcohols
Alternative Parents
Substituents
  • Long chain fatty alcohol
  • Fatty alcohol ester
  • 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 - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.96%; H 9.27%; O 15.77%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
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9160000000-a7fe305288af9a2fa49fJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-000f-9023000000-b35e06836d4e3a1a947cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-1196000000-6011ccecef9d59d96cf4JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-07bk-6591000000-478cb2797d24aeedb4d6JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9230000000-2c7a6b4c132fe2dad613JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-3179000000-00537d8765f54d1ee07cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0r03-5192000000-89c2f1e758bf7d479d5eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9370000000-87f6e617ae780aa8741fJSpectraViewer
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID164173
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB39735
CRC / DFC (Dictionary of Food Compounds) IDLXD31-S:LXD33-U
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