Record Information
Version1.0
Creation date2010-04-08 22:11:13 UTC
Update date2018-05-28 19:21:25 UTC
Primary IDFDB014361
Secondary Accession Numbers
  • FDB013906
Chemical Information
FooDB Name(±)-3,7-Dimethyl-3-octanol
Description3,7-Dimethyl-3-octanol, also known as fema 3060 or tetrahydrolinalool, belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). 3,7-Dimethyl-3-octanol is an extremely weak basic (essentially neutral) compound (based on its pKa). 3,7-Dimethyl-3-octanol is a potentially toxic compound.
CAS Number78-69-3
Structure
Thumb
Synonyms
SynonymSource
2,6-Dimethyl-6-octanolHMDB
FEMA 3060HMDB
TetrahydrolinaloolHMDB
3,7-Dimethyloctan-3-olHMDB
3,7-Dimethyl-3-octanolbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.35 g/LALOGPS
logP3.85ALOGPS
logP3.2ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)19.09ChemAxon
pKa (Strongest Basic)-1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity49.47 m³·mol⁻¹ChemAxon
Polarizability20.71 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H22O
IUPAC name3,7-dimethyloctan-3-ol
InChI IdentifierInChI=1S/C10H22O/c1-5-10(4,11)8-6-7-9(2)3/h9,11H,5-8H2,1-4H3
InChI KeyDLHQZZUEERVIGQ-UHFFFAOYSA-N
Isomeric SMILESCCC(C)(O)CCCC(C)C
Average Molecular Weight158.2811
Monoisotopic Molecular Weight158.167065326
Classification
Description belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentTertiary alcohols
Alternative Parents
Substituents
  • Tertiary alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

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 75.88%; H 14.01%; O 10.11%DFC
Melting Point31.5 oC
Boiling PointBp715 185-186°DFC
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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9000000000-03f4bb0960531ca3cf0dView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9000000000-03f4bb0960531ca3cf0dView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-9200000000-6a23907071795331c54cView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-006w-9720000000-0453ef4b77218aff8592View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052f-1900000000-80d82154771884466fabView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4u-9600000000-06ff12322eecee8dde60View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-9100000000-9075c69bec6746561286View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-948d3fee41ebcb93c188View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1900000000-25609d7e5ae4e0308843View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-9500000000-e126970414dd803fdb61View in MoNA
MSMass Spectrum (Electron Ionization)splash10-00di-9000000000-40ef2c56b1b19aade4caView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID6300
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6548
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35246
CRC / DFC (Dictionary of Food Compounds) IDJJT29-J:JPV27-H
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