Back to Compounds

Showing Compound (Z)-2-Decene-4,6,8-triyn-1-ol (FDB002989)

Record Information
Version1.0
Creation date2010-04-08 22:05:36 UTC
Update date2019-11-26 02:58:17 UTC
Primary IDFDB002989
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(Z)-2-Decene-4,6,8-triyn-1-ol
Description(Z)-2-Decene-4,6,8-triyn-1-ol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, (Z)-2-decene-4,6,8-triyn-1-ol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on (Z)-2-Decene-4,6,8-triyn-1-ol.
CAS Number6071-46-1
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
Predicted Properties
PropertyValueSource
Water Solubility0.025 g/LALOGPS
logP2.76ALOGPS
logP2.02ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)15.55ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity48.79 m³·mol⁻¹ChemAxon
Polarizability17.47 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H8O
IUPAC name(2E)-dec-2-en-4,6,8-triyn-1-ol
InChI IdentifierInChI=1S/C10H8O/c1-2-3-4-5-6-7-8-9-10-11/h8-9,11H,10H2,1H3/b9-8+
InChI KeyJTVVPVMSFPTJLN-CMDGGOBGSA-N
Isomeric SMILESCC#CC#CC#C\C=C\CO
Average Molecular Weight144.1699
Monoisotopic Molecular Weight144.057514878
Classification
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • 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 83.31%; H 5.59%; O 11.10%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(Z)-2-Decene-4,6,8-triyn-1-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-03fu-5900000000-3c3cd327aa2ed74894b7Spectrum
Predicted GC-MS(Z)-2-Decene-4,6,8-triyn-1-ol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fmi-9520000000-683cf83dfdbadbf0ab84Spectrum
Predicted GC-MS(Z)-2-Decene-4,6,8-triyn-1-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(Z)-2-Decene-4,6,8-triyn-1-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004j-1900000000-c30f83f4b31f627af72b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-4900000000-34b937e797fe672f73d72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fb9-9200000000-aa7cfaaeaf6d4e6d37ed2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-b8a394983f2d24c5bfbe2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-1900000000-98f7b3527125d543fd342016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01r7-9400000000-dd6b08e040b618c513742016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004r-9500000000-48b35b8bbb2da57d87452021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01y9-9100000000-0a319cf6818d11db45132021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00g0-9000000000-f16a834da35b796eadf52021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-002f-0900000000-3624eb8f7d1f12c92ce02021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ot-7900000000-5f7f9371f204210274fe2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01p9-9100000000-d8bea543625951c9c5952021-09-24View Spectrum
NMRNot Available
ChemSpider ID4895996
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6365178
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31001
CRC / DFC (Dictionary of Food Compounds) IDCPT18-W:CPT21-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