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Showing Compound (3xi,5Z)-1,5-Octadien-3-ol (FDB002953)

Record Information
Version1.0
Creation date2010-04-08 22:05:35 UTC
Update date2019-11-26 02:58:13 UTC
Primary IDFDB002953
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(3xi,5Z)-1,5-Octadien-3-ol
Description(3xi,5Z)-1,5-Octadien-3-ol, also known as octa-1,5-dien-3-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, (3XI,5Z)-1,5-octadien-3-ol is considered to be a fatty alcohol. Based on a literature review a significant number of articles have been published on (3xi,5Z)-1,5-Octadien-3-ol.
CAS Number50306-18-8
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
Octa-1,5-dien-3-ol, (e)-isomerMeSH
Octa-1,5-dien-3-olMeSH
(5Z)-1,5-Octadien-3-olHMDB
(Z)-1,5-Octadien-3-olHMDB
1,5Z-Octadien-3R-olHMDB
Z-1,5-Octadien-3-olHMDB
(5Z)-1,5-octadien-3-olbiospider
(Z)-1,5-octadien-3-olbiospider
1,5-Octadien-3-ol, (Z)-biospider
Predicted Properties
PropertyValueSource
Water Solubility1.54 g/LALOGPS
logP2.39ALOGPS
logP2.12ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)17.44ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity41.29 m³·mol⁻¹ChemAxon
Polarizability15.49 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H14O
IUPAC name(5E)-octa-1,5-dien-3-ol
InChI IdentifierInChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h4-6,8-9H,2-3,7H2,1H3/b6-5+
InChI KeyAPFBWMGEGSELQP-AATRIKPKSA-N
Isomeric SMILESCC\C=C\CC(O)C=C
Average Molecular Weight126.1962
Monoisotopic Molecular Weight126.10446507
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
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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 76.14%; H 11.18%; O 12.68%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(3xi,5Z)-1,5-Octadien-3-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-9000000000-58d0b25b136c6c3c636aSpectrum
Predicted GC-MS(3xi,5Z)-1,5-Octadien-3-ol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00tu-9400000000-3bf279bd8d563a8df3c7Spectrum
Predicted GC-MS(3xi,5Z)-1,5-Octadien-3-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-1900000000-413227a83e5e4b9e38162016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9800000000-1166471bb3a978d659e02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ldl-9000000000-31ffcee9a40bd841e98d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-9182ecd405b37bc7b8ad2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-3900000000-c2ef89363d8a8b217a502016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9100000000-1b79a0c1dcecb780d8382016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-b08da4d2091aa16d3bd82021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6s-9400000000-1c65b9507408967f87cd2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pvi-9000000000-4209ccf0113e0e141b882021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014l-9000000000-6021fedfc1a532e08e562021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05o3-9000000000-ef503b21b08e929739082021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-067i-9000000000-d7fd09428c6b688287f72021-09-24View Spectrum
NMRNot Available
ChemSpider ID4933972
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6428570
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30966
CRC / DFC (Dictionary of Food Compounds) IDCPN06-N:CPN11-L
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00000395
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1028101
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
earthy
  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