Record Information
Version1.0
Creation date2010-04-08 22:13:30 UTC
Update date2018-05-29 01:34:56 UTC
Primary IDFDB018110
Secondary Accession Numbers
  • FDB016323
Chemical Information
FooDB Name2,6-Dimethyl-6-hepten-1-ol
Description(±)-2,6-Dimethyl-6-hepten-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, (±)-2,6-dimethyl-6-hepten-1-ol is considered to be a fatty alcohol lipid molecule (±)-2,6-Dimethyl-6-hepten-1-ol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
CAS Number36806-46-9
Structure
Thumb
Synonyms
SynonymSource
a-Melonoldb_source
FEMA 3663db_source
Predicted Properties
PropertyValueSource
Water Solubility1.3 g/LALOGPS
logP2.73ALOGPS
logP2.44ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)17.42ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity44.74 m³·mol⁻¹ChemAxon
Polarizability18.14 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H18O
IUPAC name2,6-dimethylhept-6-en-1-ol
InChI IdentifierInChI=1S/C9H18O/c1-8(2)5-4-6-9(3)7-10/h9-10H,1,4-7H2,2-3H3
InChI KeyGUIBQTSZYLPXBH-UHFFFAOYSA-N
Isomeric SMILESCC(CO)CCCC(C)=C
Average Molecular Weight142.2386
Monoisotopic Molecular Weight142.135765198
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 - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 76.00%; H 12.75%; O 11.25%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(±)-2,6-Dimethyl-6-hepten-1-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0536-9200000000-0a051a22b00eb927ff44Spectrum
Predicted GC-MS(±)-2,6-Dimethyl-6-hepten-1-ol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0kmv-9600000000-069782c531f39ea6f292Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004l-1900000000-c45d4e8eb0d8a05f53c7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-6900000000-4b7a0ec886788e9cc78fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066u-9100000000-23f26b296134e5341750Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-2cc7ce6a1643163c0ae7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-9d92bc1a3ec8a0839ddcSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bta-9400000000-4a2fe652074c672f2e3eSpectrum
NMRNot Available
ChemSpider ID148508
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID169818
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37304
CRC / DFC (Dictionary of Food Compounds) IDLFP85-X:LFP85-X
EAFUS ID993
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