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 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 ). Based on a literature review very few articles have been published on 3,7-Dimethyl-3-octanol.
CAS Number78-69-3
Structure
Thumb
Synonyms
SynonymSource
2,6-Dimethyl-6-octanolHMDB, MeSH
FEMA 3060HMDB
TetrahydrolinaloolHMDB
3,7-Dimethyloctan-3-olMeSH, HMDB
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-00di-9000000000-40ef2c56b1b19aade4ca2014-09-20View Spectrum
GC-MS3,7-Dimethyl-3-octanol, non-derivatized, GC-MS Spectrumsplash10-00di-9000000000-03f4bb0960531ca3cf0dSpectrum
GC-MS3,7-Dimethyl-3-octanol, non-derivatized, GC-MS Spectrumsplash10-00di-9000000000-03f4bb0960531ca3cf0dSpectrum
Predicted GC-MS3,7-Dimethyl-3-octanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dl-9200000000-6a23907071795331c54cSpectrum
Predicted GC-MS3,7-Dimethyl-3-octanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-006w-9720000000-0453ef4b77218aff8592Spectrum
Predicted GC-MS3,7-Dimethyl-3-octanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3,7-Dimethyl-3-octanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052f-1900000000-80d82154771884466fab2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4u-9600000000-06ff12322eecee8dde602016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-9100000000-9075c69bec67465612862016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-948d3fee41ebcb93c1882016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1900000000-25609d7e5ae4e03088432016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-9500000000-e126970414dd803fdb612016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0083-9300000000-2778a194f0063b70a3a72021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05tu-9000000000-124230c55d34cc9e1a402021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-759baa3fc023a933122c2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-bd409bb26135f37b4c812021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1900000000-0cedcc612173c06d87122021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-9600000000-262c5d062ab972313a982021-09-24View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 50.18 MHz, CDCl3, experimental)Spectrum
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