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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:11:51 UTC
Update Date2019-07-23 06:18:08 UTC
HMDB IDHMDB0035246
Secondary Accession Numbers
  • HMDB35246
Metabolite Identification
Common Name3,7-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 a flavouring ingredient belonging to the family of Monoterpenes. These are compounds contaning a chain of two isoprene units. 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. No indication of carcinogenicity to humans (not listed by IARC).
Structure
Data?1563862688
Synonyms
ValueSource
2,6-Dimethyl-6-octanolHMDB
FEMA 3060HMDB
TetrahydrolinaloolHMDB
3,7-Dimethyloctan-3-olHMDB
Chemical FormulaC10H22O
Average Molecular Weight158.2811
Monoisotopic Molecular Weight158.167065326
IUPAC Name3,7-dimethyloctan-3-ol
Traditional Name3-octanol, 3,7-dimethyl-
CAS Registry Number78-69-3
SMILES
CCC(C)(O)CCCC(C)C
InChI Identifier
InChI=1S/C10H22O/c1-5-10(4,11)8-6-7-9(2)3/h9,11H,5-8H2,1-4H3
InChI KeyDLHQZZUEERVIGQ-UHFFFAOYSA-N
Chemical Taxonomy
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:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9000000000-03f4bb0960531ca3cf0dSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-9000000000-03f4bb0960531ca3cf0dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-9200000000-6a23907071795331c54cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-006w-9720000000-0453ef4b77218aff8592Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052f-1900000000-80d82154771884466fabSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4u-9600000000-06ff12322eecee8dde60Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-9100000000-9075c69bec6746561286Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-948d3fee41ebcb93c188Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1900000000-25609d7e5ae4e0308843Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-9500000000-e126970414dd803fdb61Spectrum
MSMass Spectrum (Electron Ionization)splash10-00di-9000000000-40ef2c56b1b19aade4caSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB014361
KNApSAcK IDNot Available
Chemspider ID6300
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6548
PDB IDNot Available
ChEBI ID84242
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .