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Showing Compound (2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol (FDB011742)

Record Information
Version1.0
Creation date2010-04-08 22:09:48 UTC
Update date2019-11-26 03:05:22 UTC
Primary IDFDB011742
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol
Description(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Based on a literature review a small amount of articles have been published on (2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol.
CAS Number240495-79-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility22.1 g/LALOGPS
logP-0.45ALOGPS
logP-0.68ChemAxon
logS-0.96ALOGPS
pKa (Strongest Acidic)13.16ChemAxon
pKa (Strongest Basic)-2.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area80.92 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity55.07 m³·mol⁻¹ChemAxon
Polarizability22.74 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H20O4
IUPAC name(6E)-3,7-dimethyloct-6-ene-1,2,3,8-tetrol
InChI IdentifierInChI=1S/C10H20O4/c1-8(6-11)4-3-5-10(2,14)9(13)7-12/h4,9,11-14H,3,5-7H2,1-2H3/b8-4+
InChI KeyWLZNCAXWAFHRLP-XBXARRHUSA-N
Isomeric SMILESC\C(CO)=C/CCC(C)(O)C(O)CO
Average Molecular Weight204.2634
Monoisotopic Molecular Weight204.136159128
Classification
Description Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAcyclic monoterpenoids
Alternative Parents
Substituents
  • Acyclic monoterpenoid
  • Fatty alcohol
  • Fatty acyl
  • Tertiary alcohol
  • Secondary alcohol
  • Polyol
  • 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:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-08fu-7900000000-3d4b1b429a98109f1af8Spectrum
Predicted GC-MS(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-6342900000-e05b8cd5a950eeb8faf3Spectrum
Predicted GC-MS(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-1930000000-7551961f798d0e80e4732016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00m0-9600000000-af665bb1b5bbf8e3d5d22016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00vi-9500000000-ca48a935bb3769ebd13c2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-1890000000-111bcb5afc651766b7d92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0kbo-4910000000-08d1e459a246c4691b612016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0btc-9700000000-cc7160034c1bac5e637c2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0q4i-6920000000-853a710503378a57caa12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0159-9100000000-393fdff18a511113e4182021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0596-9000000000-39893ed0eaabb0a6b37c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0390000000-f56289f8082577ce31042021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004l-0900000000-a2932f0c3bc51d8dff0f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-6900000000-e0f80493eb68f3023fe32021-09-22View Spectrum
NMRNot Available
ChemSpider ID8783626
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID10608259
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33642
CRC / DFC (Dictionary of Food Compounds) IDGYV42-M:GYW16-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
Processing...
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