Record Information
Version1.0
Creation date2010-04-08 22:13:30 UTC
Update date2019-11-26 03:15:42 UTC
Primary IDFDB018096
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name6-Methyl-2-methylene-6-octene-1,3,8-triol
Description6-Methyl-2-methylene-6-octene-1,3,8-triol 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. Based on a literature review a small amount of articles have been published on 6-Methyl-2-methylene-6-octene-1,3,8-triol.
CAS Number139051-31-3
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility10.1 g/LALOGPS
logP0.44ALOGPS
logP0.049ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)14.44ChemAxon
pKa (Strongest Basic)-2.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity53.4 m³·mol⁻¹ChemAxon
Polarizability20.9 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H18O3
IUPAC name(6Z)-6-methyl-2-methylideneoct-6-ene-1,3,8-triol
InChI IdentifierInChI=1S/C10H18O3/c1-8(5-6-11)3-4-10(13)9(2)7-12/h5,10-13H,2-4,6-7H2,1H3/b8-5-
InChI KeyKSMRZTSAPKWVGY-YVMONPNESA-N
Isomeric SMILESC\C(CCC(O)C(=C)CO)=C\CO
Average Molecular Weight186.2481
Monoisotopic Molecular Weight186.125594442
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
  • 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:

Source:

Biological location:

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-MS6-Methyl-2-methylene-6-octene-1,3,8-triol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-066r-9400000000-f6413cf659ade41f7fdcSpectrum
Predicted GC-MS6-Methyl-2-methylene-6-octene-1,3,8-triol, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-002r-6349000000-67ab4cff2424bdab7f69Spectrum
Predicted GC-MS6-Methyl-2-methylene-6-octene-1,3,8-triol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS6-Methyl-2-methylene-6-octene-1,3,8-triol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gb9-0900000000-f6a3034f0cdd9df067032016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-1009-6900000000-21d8b11c3ffbd09420a92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k9i-9200000000-de022257ac63e8eff7aa2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-93943874724ab1a71e012016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-2900000000-750840426339b4a75e952016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-9500000000-c635dc101000bc6d7ff32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001a-9700000000-5c265372330db335c70e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0532-9100000000-2a2a473625d26d64856a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05nf-9000000000-d8fdf48cdc98614f3d052021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kr-0900000000-86ece625090ac31fdfab2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-3900000000-0958847db0e4deb397592021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-9000000000-40bc814823902c8465742021-09-22View 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 IDHMDB38692
CRC / DFC (Dictionary of Food Compounds) IDLFN36-Z:LFN36-Z
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